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MLS000554327,STOCK1S-42984,SMR000146644,Nicotinic acid N'-(2,2-dim

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摘 要:MLS000554327,STOCK1S-42984,SMR000146644,Nicotinic acid N'-(2,2-dimethyl-1,2-dihydro-benzo[f]isoquinolin-4-yl)-hydrazide, N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)pyridine-3-carbohydrazide,Canonical SMILES: CC1(CC2=C(C=CC3=CC=CC=C23)C(=N1)NNC(
[Synonyms]
MLS000554327
STOCK1S-42984
SMR000146644
Nicotinic acid N'-(2,2-dimethyl-1,2-dihydro-benzo[f]isoquinolin-4-yl)-hydrazide

[Structure]
MLS000554327,STOCK1S-42984,SMR000146644,Nicotinic acid N'-(2,2-dim

[ Properties Computed from Structure]
Molecular Weight344.4097 [g/mol]
Molecular FormulaC21H20N4O
XLogP4.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count4
Exact Mass344.163711
MonoIsotopic Mass344.163711
Topological Polar Surface Area66.4
Heavy Atom Count26
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N'-(2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl)pyridine-3-carbohydrazide
Canonical SMILES: CC1(CC2=C(C=CC3=CC=CC=C23)C(=N1)NNC(=O)C4=CN=CC=C4)C
InChI: InChI=1/C21H20N4O/c1-21(2)12-18-16-8-4-3-6-14(16)9-10-17(18)19(23-21)24-
25-20(26)15-7-5-11-22-13-15/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,
26)/f/h24-25H

 
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