5-methyl-1H-1,3-benzodiazole-2-carboxylic acid

5-methyl-1H-1,3-benzodiazole-2-carboxylic acid

CAS: 99459-47-9

Formula: C9H8N2O2

SMILES: CC1=CC=C2NC(=NC2=C1)C(O)=O

IUPAC: 5-methyl-1H-1,3-benzodiazole-2-carboxylic acid

InChI: InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Composition: C (61.36%), H (4.58%), N (15.90%), O (18.16%)

Molar Mass: 176.175

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	176.058577506
Formal Charge	0
FSP3	0.11
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	ZCDFRCAJGXZHBJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.74
Topological Polar Surface Area	65.98
Polarizability	18.75
Ring Count	2
Rotatable Bond Count	1

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