N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

Formula:C22H20N7O4Cl Mutagenic:high Tumorigenic:high Reproductive Effective:low N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide is not a drug-like molecule.

MolName	N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide
MolecularFormula	C22H20N7O4Cl
Smiles	NNC(/C(/NC(c(cc(cc1)[N+]([O-])=O)c1Cl)=O)=C\c(cc1)ccc1N(CCC#N)CCC#N)=O
InChI	InChI=1S/C22H20ClN7O4/c23-19-8-7-17(30(33)34)14-18(19)21(31)27-20(22(32)28-26)13-15-3-5-16(6-4-15)29(11-1-9-24)12-2-10-25/h3-8,13-14H,1-2,11-12,26H2,(H,27,31)(H,28,32)
InChIK	SJMPXWFROLDCEV-UHFFFAOYSA-N
TotalMolweight	481.899
Molweight	481.899
MonoisotopicMass	481.12653
CLogP	1.3929
CLogS	-6.395
H Acceptors	11
H Donors	3
TotalSurfaceArea	372.52
Relative PSA	0.33652
PolarSurfaceArea	180.86
Druglikeness	-12.967
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro; hydrazine
Shape Index	0.52941
Fragments	1
Non HAtoms	34
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	10
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	6
Amides	1
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide | 2 - N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

Request More Details | N-[(E)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments