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138255-98-8 | Butanoic acid, 4-[[4-[(cyanomethyl)methylamino]phenyl]amino]-4-oxo-
CAS No: 138255-98-8 Catalog No: AG0018E0 MDL No:
Product Description
Catalog Number:
AG0018E0
Chemical Name:
Butanoic acid, 4-[[4-[(cyanomethyl)methylamino]phenyl]amino]-4-oxo-
CAS Number:
138255-98-8
Molecular Formula:
C13H15N3O3
Molecular Weight:
261.2765
IUPAC Name:
4-[4-[cyanomethyl(methyl)amino]anilino]-4-oxobutanoic acid
InChI:
InChI=1S/C13H15N3O3/c1-16(9-8-14)11-4-2-10(3-5-11)15-12(17)6-7-13(18)19/h2-5H,6-7,9H2,1H3,(H,15,17)(H,18,19)
InChI Key:
VKNRKWCIPQEROW-UHFFFAOYSA-N
SMILES:
N#CCN(c1ccc(cc1)NC(=O)CCC(=O)O)C
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.281g/mol
Monoisotopic Mass:
261.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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