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93079-57-3 | 2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-hydroxy-2-oxo-
CAS No: 93079-57-3 Catalog No: AG006J3J MDL No:
Product Description
Catalog Number:
AG006J3J
Chemical Name:
2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-hydroxy-2-oxo-
CAS Number:
93079-57-3
Molecular Formula:
C17H8N2O3S
Molecular Weight:
320.3220
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromene-4-carbonitrile
InChI:
InChI=1S/C17H8N2O3S/c18-8-11-10-6-5-9(20)7-13(10)22-17(21)15(11)16-19-12-3-1-2-4-14(12)23-16/h1-7,20H
InChI Key:
NUMVQHABHCWBHI-UHFFFAOYSA-N
SMILES:
N#Cc1c(c(=O)oc2c1ccc(c2)O)c1nc2c(s1)cccc2
NSC Number:
608069
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.026g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.322g/mol
Monoisotopic Mass:
320.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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