6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one
Molecular Formula : C23H22N3O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one is a drug-like molecule.
MolName : 6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one |
MolecularFormula : C23H22N3O5 |
Smiles : [O-][N+](c(cc1)cc(C=C2C(N3CC[NH+](C/C=C/c4ccccc4)CC3)=O)c1OC2=O)=O |
InChI : InChI=1S/C23H21N3O5/c27-22(20-16-18-15-19(26(29)30)8-9-21(18)31-23(20)28)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2/p+1 |
InChIK : WWGLYYFBGKRSDN-UHFFFAOYSA-O |
TotalMolweight : 420.444 |
Molweight : 420.444 |
MonoisotopicMass : 420.155947 |
CLogP : 1.4227 |
CLogS : -3.468 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 329.84 |
Relative PSA : 0.2657 |
PolarSurfaceArea : 96.87 |
Druglikeness : -3.3358 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |