MolName : 6-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]hexanoic acid |
MolecularFormula : C20H20N3O7Br |
Smiles : [O-][N+](c1cccc(/C=C(\C(NCCCCCC(O)=O)=O)/NC(c(o2)ccc2Br)=O)c1)=O |
InChI : InChI=1S/C20H20BrN3O7/c21-17-9-8-16(31-17)20(28)23-15(12-13-5-4-6-14(11-13)24(29)30)19(27)22-10-3-1-2-7-18(25)26/h4-6,8-9,11-12H,1-3,7,10H2,(H,22,27)(H,23,28)(H,25,26) |
InChIK : DVEOHIQWWGVLFP-UHFFFAOYSA-N |
TotalMolweight : 494.297 |
Molweight : 494.297 |
MonoisotopicMass : 493.048463 |
CLogP : 2.7524 |
CLogS : -4.96 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 341.04 |
Relative PSA : 0.3509 |
PolarSurfaceArea : 154.46 |
Druglikeness : -14.688 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.51613 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |