EcoDrugPlus


Status
Molecule Category	Free-form
UNII	5RQ73K2EC8
EPA CompTox	DTXSID30172562

Status

Molecule Category

Free-form

UNII

5RQ73K2EC8

EPA CompTox

DTXSID30172562


InChI Key	ILTWRLHXJMWZHP-UHFFFAOYSA-N
Smiles	N#CCNC(=O)CNc1ccc(C(=O)O)cc1
InChI	InChI=1S/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)

InChI Key

ILTWRLHXJMWZHP-UHFFFAOYSA-N

Smiles

N#CCNC(=O)CNc1ccc(C(=O)O)cc1

InChI

InChI=1S/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)

Property Name	Value
Molecular Formula	C11H11N3O3
Molecular Weight	233.23
AlogP	0.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	102.22
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H11N3O3

Molecular Weight

233.23

AlogP

0.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

102.22

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	19065-92-0
ChEMBL	CHEMBL4802134
FDA SRS	5RQ73K2EC8

Resources

Reference

CAS NUMBER

19065-92-0

ChEMBL

CHEMBL4802134

FDA SRS

5RQ73K2EC8

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

H-100

Structure

Physicochemical Descriptors

Cross References