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1002535-21-8 | Benzoic acid, 3-(1H-pyrazol-4-yl)-
CAS No: 1002535-21-8 Catalog No: AG0001DY MDL No:MFCD06739075
Product Description
Catalog Number:
AG0001DY
Chemical Name:
Benzoic acid, 3-(1H-pyrazol-4-yl)-
CAS Number:
1002535-21-8
Molecular Formula:
C10H8N2O2
Molecular Weight:
188.1827
MDL Number:
MFCD06739075
IUPAC Name:
3-(1H-pyrazol-4-yl)benzoic acid
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChI Key:
BXSUQWZHUHROLP-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)c1c[nH]nc1
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.059g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.186g/mol
Monoisotopic Mass:
188.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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