2-AMINO-4,6-DINITROBENZOESäURE

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

Structure

InChI Key OBJZCQXAXGNLGZ-UHFFFAOYSA-N
Smiles Nc1cc(cc(c1C(O)=O)[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C7H5N3O6/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11)12/h1-2H,8H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3O6
Molecular Weight 227.02
AlogP 0.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 149.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 140380-55-8
NORMAN SUSDAT
PubChem 2762523
ChemSpider 2043240.0
CONTENTS