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isophthalamic acid

isophthalamic acid

CAS: 4481-28-1

Formula: C8H7NO3

SMILES: NC(=O)C1=CC(=CC=C1)C(O)=O

IUPAC: 3-carbamoylbenzoic acid

InChI: InChI=1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

Composition: C (58.18%), H (4.27%), N (8.48%), O (29.06%)

Molar Mass: 165.148

Atom Count: 19

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 165.042593089
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey FVUKYCZRWSQGAS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 42.39
Topological Polar Surface Area 80.39
Polarizability 15.55
Ring Count 1
Rotatable Bond Count 2

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