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Home > Nitro Compounds > 478047-90-4
478047-90-4 | 3-{[(3-nitrophenyl)methyl]sulfanyl}-5H,6H-benzo[h]cinnoline
CAS No: 478047-90-4 Catalog No: AG00IY96 MDL No:MFCD02187129
Product Description
Catalog Number:
AG00IY96
Chemical Name:
3-{[(3-nitrophenyl)methyl]sulfanyl}-5H,6H-benzo[h]cinnoline
CAS Number:
478047-90-4
Molecular Formula:
C19H15N3O2S
Molecular Weight:
349.4063
MDL Number:
MFCD02187129
IUPAC Name:
3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydrobenzo[h]cinnoline
InChI:
InChI=1S/C19H15N3O2S/c23-22(24)16-6-3-4-13(10-16)12-25-18-11-15-9-8-14-5-1-2-7-17(14)19(15)21-20-18/h1-7,10-11H,8-9,12H2
InChI Key:
GLROQDFXGUFQTB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)CSc1nnc2c(c1)CCc1c2cccc1
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.088g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.408g/mol
Monoisotopic Mass:
349.088g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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