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1194-87-2 | 3-Thiopheneacetic acid, α-amino-, (αS)-
CAS No: 1194-87-2 Catalog No: AG000IPE MDL No:MFCD00079617
Product Description
Catalog Number:
AG000IPE
Chemical Name:
3-Thiopheneacetic acid, α-amino-, (αS)-
CAS Number:
1194-87-2
Molecular Formula:
C6H7NO2S
Molecular Weight:
157.1903
MDL Number:
MFCD00079617
IUPAC Name:
(2S)-2-amino-2-thiophen-3-ylacetic acid
InChI:
InChI=1S/C6H7NO2S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1
InChI Key:
BVGBBSAQOQTNGF-YFKPBYRVSA-N
SMILES:
OC(=O)[C@H](c1cscc1)N
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
157.02g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
157.187g/mol
Monoisotopic Mass:
157.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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