4-NITROBENZYLAMMONIUM HYDROCHLORIDE

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

Structure

InChI Key SMIXZZMSWYOQPW-UHFFFAOYSA-O
Smiles Cl.O=[N+]([O-])C1=CC=C(C=C1)C[NH3+]
InChI
InChI=1/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N2O2
Molecular Weight 189.04
AlogP 0.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 70.78
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 18600-42-5
NORMAN SUSDAT
CONTENTS