MolName : 3-[[(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid |
MolecularFormula : C19H16N3O6Br |
Smiles : [O-][N+](c1cccc(/C=C(\C(NCCC(O)=O)=O)/NC(c(cc2)ccc2Br)=O)c1)=O |
InChI : InChI=1S/C19H16BrN3O6/c20-14-6-4-13(5-7-14)18(26)22-16(19(27)21-9-8-17(24)25)11-12-2-1-3-15(10-12)23(28)29/h1-7,10-11H,8-9H2,(H,21,27)(H,22,26)(H,24,25) |
InChIK : PDPDDQZCUMFGGG-UHFFFAOYSA-N |
TotalMolweight : 462.255 |
Molweight : 462.255 |
MonoisotopicMass : 461.022248 |
CLogP : 2.1031 |
CLogS : -4.705 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 310.07 |
Relative PSA : 0.34044 |
PolarSurfaceArea : 141.32 |
Druglikeness : -3.3386 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.48276 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |