6-amino-2H-1,3-benzodioxole-5-carboxylic acid

6-amino-2H-1,3-benzodioxole-5-carboxylic acid

CAS: 20332-16-5

Formula: C8H7NO4

SMILES: NC1=CC2=C(OCO2)C=C1C(O)=O

IUPAC: 6-amino-2H-1,3-benzodioxole-5-carboxylic acid

InChI: InChI=1S/C8H7NO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3,9H2,(H,10,11)

Composition: C (53.04%), H (3.90%), N (7.73%), O (35.33%)

Molar Mass: 181.147

Atom Count: 20

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	181.037507709
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	OJTOAMSTANUUMJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	43.78
Topological Polar Surface Area	81.78
Polarizability	16.38
Ring Count	2
Rotatable Bond Count	1

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