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

Structure

InChI Key LKEVQWMUALHPNS-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC=2C=C(C=C(C2O)[N+](=O)[O-])S(=O)(=O)O)C=3C=CC=C(Cl)C3
InChI
InChI=1/C16H12ClN5O7S/c1-8-14(16(24)21(20-8)10-4-2-3-9(17)5-10)19-18-12-6-11(30(27,28)29)7-13(15(12)23)22(25)26/h2-7,14,23H,1H3,(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClN5O7S
Molecular Weight 453.01
AlogP 3.08
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 175.13
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 23969-24-6
NORMAN SUSDAT
PubChem 90319