Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key UZSCVCWALGRUTR-UHFFFAOYSA-N
Smiles Cl.CN1N(C(=O)C(=C1C)N)c2ccccc2
InChI
InChI=1/C11H13N3O.ClH/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14ClN3O
Molecular Weight 239.08
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.95
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22198-72-7
NORMAN SUSDAT