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3,4-dinitrobenzoic acid

3,4-dinitrobenzoic acid

CAS: 528-45-0

Formula: C7H4N2O6

SMILES: OC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

IUPAC: 3,4-dinitrobenzoic acid

InChI: InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

Composition: C (39.64%), H (1.90%), N (13.21%), O (45.26%)

Molar Mass: 212.117

Atom Count: 19

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 212.006935857
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey OMVRRHJJQILIJX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45.96
Topological Polar Surface Area 123.58
Polarizability 16.76
Ring Count 1
Rotatable Bond Count 3

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