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C29H25N4O6Br | Cheminformatics
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[4-bromo-2-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

Molecular Formula : C29H25N4O6Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
[4-bromo-2-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is not a drug-like molecule.

MolName : [4-bromo-2-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

MolecularFormula : C29H25N4O6Br

Smiles : O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NC(C(Nc(cccc2)c2C(N2CCOCC2)=O)=O)=O)cc1Br

InChI : InChI=1S/C29H25BrN4O6/c30-22-11-12-25(40-26(35)13-10-20-6-2-1-3-7-20)21(18-22)19-31-33-28(37)27(36)32-24-9-5-4-8-23(24)29(38)34-14-16-39-17-15-34/h1-13,18-19H,14-17H2,(H,32,36)(H,33,37)

InChIK : XLADWKOSGAJPGL-UHFFFAOYSA-N

TotalMolweight : 605.443

Molweight : 605.443

MonoisotopicMass : 604.095747

CLogP : 4.3031

CLogS : -5.909

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 428.43

Relative PSA : 0.25708

PolarSurfaceArea : 126.4

Druglikeness : 0.87714

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide

Shape Index : 0.575

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 2

StereoCon :

Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
2 - [4-bromo-2-[(Z)-[[2-[2-(morpholine-4-carbonyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
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