2-IMINOBIOTIN

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Synonyms
Status
Molecule Category Free-form
UNII HXH71NRQ5C
EPA CompTox DTXSID20158431

Structure

InChI Key WWVANQJRLPIHNS-ZKWXMUAHSA-N
Smiles N=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1
InChI
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H17N3O2S
Molecular Weight 243.33
AlogP 0.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 85.21
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 16.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1233598
DrugBank DB03353
FDA SRS HXH71NRQ5C
PDB IMI
PubChem 128878
SureChEMBL SCHEMBL4113327
ZINC ZINC000012503488
CONTENTS