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1184039-05-1 | [(4-Cyano-benzyl)-ethyl-amino]-acetic acid
CAS No: 1184039-05-1 Catalog No: AG01FB5U MDL No:
Product Description
Catalog Number:
AG01FB5U
Chemical Name:
[(4-Cyano-benzyl)-ethyl-amino]-acetic acid
CAS Number:
1184039-05-1
Molecular Formula:
C12H14N2O2
Molecular Weight:
218.2518
IUPAC Name:
2-[(4-cyanophenyl)methyl-ethylamino]acetic acid
InChI:
InChI=1S/C12H14N2O2/c1-2-14(9-12(15)16)8-11-5-3-10(7-13)4-6-11/h3-6H,2,8-9H2,1H3,(H,15,16)
InChI Key:
NCHXITQUPKHXDZ-UHFFFAOYSA-N
SMILES:
CCN(Cc1ccc(cc1)C#N)CC(=O)O
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.106g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.256g/mol
Monoisotopic Mass:
218.106g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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