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Home > Nitro Compounds > 882000-39-7
882000-39-7 | 4-[3-nitro-4-(thiomorpholin-4-yl)phenyl]-1,2-dihydrophthalazin-1-one
CAS No: 882000-39-7 Catalog No: AG00IQCX MDL No:MFCD21606305
Product Description
Catalog Number:
AG00IQCX
Chemical Name:
4-[3-nitro-4-(thiomorpholin-4-yl)phenyl]-1,2-dihydrophthalazin-1-one
CAS Number:
882000-39-7
Molecular Formula:
C18H16N4O3S
Molecular Weight:
368.4096
MDL Number:
MFCD21606305
IUPAC Name:
4-(3-nitro-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
InChI:
InChI=1S/C18H16N4O3S/c23-18-14-4-2-1-3-13(14)17(19-20-18)12-5-6-15(16(11-12)22(24)25)21-7-9-26-10-8-21/h1-6,11H,7-10H2,(H,20,23)
InChI Key:
MLVAMINBBGZUKB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCSCC1)c1n[nH]c(=O)c2c1cccc2
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.094g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.411g/mol
Monoisotopic Mass:
368.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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