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161958-61-8 | 1H-Pyrrole-3-carboxylic acid, 5-phenyl-, ethyl ester
CAS No: 161958-61-8 Catalog No: AG001SJU MDL No:MFCD04115124
Product Description
Catalog Number:
AG001SJU
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-phenyl-, ethyl ester
CAS Number:
161958-61-8
Molecular Formula:
C13H13NO2
Molecular Weight:
215.2478
MDL Number:
MFCD04115124
IUPAC Name:
ethyl 5-phenyl-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C13H13NO2/c1-2-16-13(15)11-8-12(14-9-11)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
InChI Key:
XGAUDZLAAYUFKN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c[nH]c(c1)c1ccccc1
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
215.252g/mol
Monoisotopic Mass:
215.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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