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72236-23-8 | 3-(diethylcarbamoyl)benzoic acid
CAS No: 72236-23-8 Catalog No: AG005J3U MDL No:
Product Description
Catalog Number:
AG005J3U
Chemical Name:
3-(diethylcarbamoyl)benzoic acid
CAS Number:
72236-23-8
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
IUPAC Name:
3-(diethylcarbamoyl)benzoic acid
InChI:
InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChI Key:
PXXLQQDIFVPNMP-UHFFFAOYSA-N
SMILES:
CCN(C(=O)c1cccc(c1)C(=O)O)CC
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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