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89469-09-0 | Benzoic acid, 3-methoxy-4-(1H-purin-8-yl)-
CAS No: 89469-09-0 Catalog No: AG0042JF MDL No:
Product Description
Catalog Number:
AG0042JF
Chemical Name:
Benzoic acid, 3-methoxy-4-(1H-purin-8-yl)-
CAS Number:
89469-09-0
Molecular Formula:
C13H10N4O3
Molecular Weight:
270.2435
IUPAC Name:
3-methoxy-4-(7H-purin-8-yl)benzoic acid
InChI:
InChI=1S/C13H10N4O3/c1-20-10-4-7(13(18)19)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11/h2-6H,1H3,(H,18,19)(H,14,15,16,17)
InChI Key:
VSQNFMDYIRSNSX-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1c1nc2c(n1)c[nH]cn2)C(=O)O
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.075g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
270.248g/mol
Monoisotopic Mass:
270.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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