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330551-74-1 | 2-(4-Nitro-benzylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene
CAS No: 330551-74-1 Catalog No: AG01EUYR MDL No:
Product Description
Catalog Number:
AG01EUYR
Chemical Name:
2-(4-Nitro-benzylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene
CAS Number:
330551-74-1
Molecular Formula:
C16H11N5O2S
Molecular Weight:
337.3558
IUPAC Name:
3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
InChI:
InChI=1S/C16H11N5O2S/c22-21(23)11-7-5-10(6-8-11)9-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,18,20)
InChI Key:
LBEULDKEQQDTAD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CSc1nnc2c(n1)[nH]c1c2cccc1
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.063g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
337.357g/mol
Monoisotopic Mass:
337.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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