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57213-48-6 | H-Phe(3-CN)-OH
CAS No: 57213-48-6 Catalog No: AG003R6Y MDL No:MFCD01860885
Product Description
Catalog Number:
AG003R6Y
Chemical Name:
H-Phe(3-CN)-OH
CAS Number:
57213-48-6
Molecular Formula:
C10H10N2O2
Molecular Weight:
190.1986
MDL Number:
MFCD01860885
IUPAC Name:
(2S)-2-amino-3-(3-cyanophenyl)propanoic acid
InChI:
InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChI Key:
ZHUOMTMPTNZOJE-VIFPVBQESA-N
SMILES:
N#Cc1cccc(c1)C[C@@H](C(=O)O)N
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
190.074g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
190.202g/mol
Monoisotopic Mass:
190.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.8
Literature
| Title | Journal |
|---|---|
| Nitrile bonds as infrared probes of electrostatics in ribonuclease S. | The journal of physical chemistry. B 20101028 |
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