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C16H17N4O4Br | Cheminformatics
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N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyanoacetamide

Molecular Formula : C16H17N4O4Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyanoacetamide is a drug-like molecule.

MolName : N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyanoacetamide

MolecularFormula : C16H17N4O4Br

Smiles : N#CCC(N/N=C\c(cc1)cc(Br)c1OCC(N1CCOCC1)=O)=O

InChI : InChI=1S/C16H17BrN4O4/c17-13-9-12(10-19-20-15(22)3-4-18)1-2-14(13)25-11-16(23)21-5-7-24-8-6-21/h1-2,9-10H,3,5-8,11H2,(H,20,22)

InChIK : MYTZZFQPNUKHMI-UHFFFAOYSA-N

TotalMolweight : 409.239

Molweight : 409.239

MonoisotopicMass : 408.043317

CLogP : 1.4322

CLogS : -3.293

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 284.68

Relative PSA : 0.30266

PolarSurfaceArea : 104.02

Druglikeness : -3.012

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.72

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 6

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

StereoCon :

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1 - N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyanoacetamide
2 - N-[(Z)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyanoacetamide
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