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MLS000584967,ZINC00033650,SMR000207351,A2853/0120354,4-({[(2,4-dimethy

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摘 要:MLS000584967,ZINC00033650,SMR000207351,A2853/0120354,4-({[(2,4-dimethyl-3H-1,5-benzodiazepin-3-ylidene)amino]oxy}methyl)benzonitrile, 4-[[(2,4-dimethyl-1,,5-benzodiazepin-3-ylidene)amino]oxymethyl]benzonitrile,Canonical SMILES: CC1=NC2=CC=CC=C2N=C(C1
[Synonyms]
MLS000584967
ZINC00033650
SMR000207351
A2853/0120354
4-({[(2,4-dimethyl-3H-1,5-benzodiazepin-3-ylidene)amino]oxy}methyl)benzonitrile

[Structure]
MLS000584967,ZINC00033650,SMR000207351,A2853/0120354,4-({[(2,4-dimethy

[ Properties Computed from Structure]
Molecular Weight316.35654 [g/mol]
Molecular FormulaC19H16N4O
XLogP2.9
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count3
Exact Mass316.132411
MonoIsotopic Mass316.132411
Topological Polar Surface Area70.1
Heavy Atom Count24
Formal Charge0
Complexity560
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: 4-[[(2,4-dimethyl-1,
5-benzodiazepin-3-ylidene)amino]oxymethyl]benzonitrile
Canonical SMILES: CC1=NC2=CC=CC=C2N=C(C1=NOCC3=CC=C(C=C3)C#N)C
InChI: InChI=1/C19H16N4O/c1-13-19(14(2)22-18-6-4-3-5-17(18)21-13)23-24-12-16-9-
7-15(11-20)8-10-16/h3-10H,12H2,1-2H3

 
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