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138704-56-0 | Thiocyanic acid, 2-nitro-4-[2-(1-oxido-4-pyridinyl)diazenyl]phenyl ester
CAS No: 138704-56-0 Catalog No: AG00191W MDL No:
Product Description
Catalog Number:
AG00191W
Chemical Name:
Thiocyanic acid, 2-nitro-4-[2-(1-oxido-4-pyridinyl)diazenyl]phenyl ester
CAS Number:
138704-56-0
Molecular Formula:
C12H7N5O3S
Molecular Weight:
301.2807
IUPAC Name:
[2-nitro-4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate
InChI:
InChI=1S/C12H7N5O3S/c13-8-21-12-2-1-10(7-11(12)17(19)20)15-14-9-3-5-16(18)6-4-9/h1-7H
InChI Key:
MRDIGGQKNVWIHY-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(cc1[N+](=O)[O-])N=Nc1cc[n+](cc1)[O-]
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.027g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.28g/mol
Monoisotopic Mass:
301.027g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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