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18159-22-3 | 1H-Pyrrole-2-carboxylic acid, 1-(phenylmethyl)-
CAS No: 18159-22-3 Catalog No: AG0022YT MDL No:MFCD00894448
Product Description
Catalog Number:
AG0022YT
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 1-(phenylmethyl)-
CAS Number:
18159-22-3
Molecular Formula:
C12H11NO2
Molecular Weight:
201.2212
MDL Number:
MFCD00894448
IUPAC Name:
1-benzylpyrrole-2-carboxylic acid
InChI:
InChI=1S/C12H11NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
InChI Key:
OGGDCEFWAMGBOB-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccn1Cc1ccccc1
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.225g/mol
Monoisotopic Mass:
201.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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