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2H-1,3-benzodioxol-5-yl(oxo)acetic acid

2H-1,3-benzodioxol-5-yl(oxo)acetic acid

CAS: 62396-98-9

Formula: C9H6O5

SMILES: OC(=O)C(=O)C1=CC2=C(OCO2)C=C1

IUPAC: 2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetic acid

InChI: InChI=1S/C9H6O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H,11,12)

Composition: C (55.68%), H (3.12%), O (41.20%)

Molar Mass: 194.142

Atom Count: 20

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 194.021523293
Formal Charge 0
FSP3 0.11
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey VIIPQXJHKXQJKY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 44.02
Topological Polar Surface Area 72.83
Polarizability 17.19
Ring Count 2
Rotatable Bond Count 2

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