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1986455-84-8 | 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid hydrate
CAS No: 1986455-84-8 Catalog No: AG00J15E MDL No:MFCD13193898
Product Description
Catalog Number:
AG00J15E
Chemical Name:
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid hydrate
CAS Number:
1986455-84-8
Molecular Formula:
C8H11NO3S
Molecular Weight:
201.2428
MDL Number:
MFCD13193898
IUPAC Name:
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid;hydrate
InChI:
InChI=1S/C8H9NO2S.H2O/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H2,(H,10,11);1H2
InChI Key:
CLCDSJFPTSTAPH-UHFFFAOYSA-N
SMILES:
OC(=O)c1nc2c(s1)CCCC2.O
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.046g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
201.24g/mol
Monoisotopic Mass:
201.046g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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