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100610-03-5 | Benzoic acid, 4-[(butylamino)carbonyl]-, methyl ester
CAS No: 100610-03-5 Catalog No: AG0002H4 MDL No:MFCD09418666
Product Description
Catalog Number:
AG0002H4
Chemical Name:
Benzoic acid, 4-[(butylamino)carbonyl]-, methyl ester
CAS Number:
100610-03-5
Molecular Formula:
C13H17NO3
Molecular Weight:
235.2790
MDL Number:
MFCD09418666
IUPAC Name:
methyl 4-(butylcarbamoyl)benzoate
InChI:
InChI=1S/C13H17NO3/c1-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChI Key:
RTOAFYYWYCMMTQ-UHFFFAOYSA-N
SMILES:
CCCCNC(=O)c1ccc(cc1)C(=O)OC
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.283g/mol
Monoisotopic Mass:
235.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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