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18502-05-1 | 1H-Imidazole-5-acetonitrile
CAS No: 18502-05-1 Catalog No: AG0037MY MDL No:MFCD00070306
Product Description
Catalog Number:
AG0037MY
Chemical Name:
1H-Imidazole-5-acetonitrile
CAS Number:
18502-05-1
Molecular Formula:
C5H5N3
Molecular Weight:
107.1133
MDL Number:
MFCD00070306
IUPAC Name:
2-(1H-imidazol-5-yl)acetonitrile
InChI:
InChI=1S/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)
InChI Key:
DQZBHUXBFNBJLX-UHFFFAOYSA-N
SMILES:
C(c1cnc[nH]1)C#N
Properties
Complexity:
112
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
107.048g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
107.116g/mol
Monoisotopic Mass:
107.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Conformationally constrained histidines in the design of peptidomimetics: strategies for the χ-space control. | International journal of molecular sciences 20110101 |
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