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102818-95-1 | L-Homocysteine,S-2-benzothiazolyl-
CAS No: 102818-95-1 Catalog No: AG007J61 MDL No:
Product Description
Catalog Number:
AG007J61
Chemical Name:
L-Homocysteine,S-2-benzothiazolyl-
CAS Number:
102818-95-1
Molecular Formula:
C11H12N2O2S2
Molecular Weight:
268.3552
IUPAC Name:
(2S)-2-amino-2-(1,3-benzothiazol-2-yl)-4-sulfanylbutanoic acid
InChI:
InChI=1S/C11H12N2O2S2/c12-11(5-6-16,10(14)15)9-13-7-3-1-2-4-8(7)17-9/h1-4,16H,5-6,12H2,(H,14,15)/t11-/m1/s1
InChI Key:
GSQLXSCBEBRMII-LLVKDONJSA-N
SMILES:
SCC[C@@](c1nc2c(s1)cccc2)(C(=O)O)N
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
268.034g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
268.349g/mol
Monoisotopic Mass:
268.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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