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87458-28-4 | 1,4-Thiazepine-3,5-dicarboxylic acid, 2,5,6,7-tetrahydro-, (S)-
CAS No: 87458-28-4 Catalog No: AG004HH9 MDL No:
Product Description
Catalog Number:
AG004HH9
Chemical Name:
1,4-Thiazepine-3,5-dicarboxylic acid, 2,5,6,7-tetrahydro-, (S)-
CAS Number:
87458-28-4
Molecular Formula:
C7H9NO4S
Molecular Weight:
203.2157
IUPAC Name:
(5S)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
InChI:
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
InChI Key:
XJUQJVUYGRTQGI-BYPYZUCNSA-N
SMILES:
OC(=O)[C@@H]1CCSCC(=N1)C(=O)O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
203.025g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
203.212g/mol
Monoisotopic Mass:
203.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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