4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
Molecular Formula : C20H12NO3Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : low |4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid is a drug-like molecule.
MolName : 4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid |
MolecularFormula : C20H12NO3Br |
Smiles : N#C/C(/c(cc1)ccc1C(O)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
InChI : InChI=1S/C20H12BrNO3/c21-17-7-5-14(6-8-17)19-10-9-18(25-19)11-16(12-22)13-1-3-15(4-2-13)20(23)24/h1-11H,(H,23,24) |
InChIK : WQXDJCZMCPCNOA-UHFFFAOYSA-N |
TotalMolweight : 394.223 |
Molweight : 394.223 |
MonoisotopicMass : 393.000055 |
CLogP : 4.4818 |
CLogS : -5.936 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 271.62 |
Relative PSA : 0.19811 |
PolarSurfaceArea : 74.23 |
Druglikeness : -5.2295 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
1 - 4-[(Z)-2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
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