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881-13-0 | 3(2H)-Benzothiazolepropanenitrile, 2-oxo-
CAS No: 881-13-0 Catalog No: AG008CE5 MDL No:
Product Description
Catalog Number:
AG008CE5
Chemical Name:
3(2H)-Benzothiazolepropanenitrile, 2-oxo-
CAS Number:
881-13-0
Molecular Formula:
C10H8N2OS
Molecular Weight:
204.2483
IUPAC Name:
3-(2-oxo-1,3-benzothiazol-3-yl)propanenitrile
InChI:
InChI=1S/C10H8N2OS/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2
InChI Key:
QVXNXMVVAJDUHI-UHFFFAOYSA-N
SMILES:
N#CCCn1c(=O)sc2c1cccc2
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.036g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.247g/mol
Monoisotopic Mass:
204.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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