3,6,7-trimethyl-1-benzofuran-2-carboxylic acid

3,6,7-trimethyl-1-benzofuran-2-carboxylic acid

CAS: 878417-05-1

Formula: C12H12O3

SMILES: CC1=C(OC2=C(C)C(C)=CC=C12)C(O)=O

IUPAC: 3,6,7-trimethyl-1-benzofuran-2-carboxylic acid

InChI: InChI=1S/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)

Composition: C (70.58%), H (5.92%), O (23.50%)

Molar Mass: 204.225

Atom Count: 27

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	204.078644246
Formal Charge	0
FSP3	0.25
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	VJKQDNBXKMSKKV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.16
Topological Polar Surface Area	50.44
Polarizability	22.33
Ring Count	2
Rotatable Bond Count	1

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