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3-[2-[(E,3Z)-3-[1-(2-carboxyethyl)-5,6-dichloro-3-phenylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-phenylbenzimidazol-1-ium-1-yl]propanoate

Formula:C35H26N4O4Cl4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(E,3Z)-3-[1-(2-carboxyethyl)-5,6-dichloro-3-phenylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-phenylbenzimidazol-1-ium-1-yl]propanoate is not a drug-like molecule.
MolName3-[2-[(E,3Z)-3-[1-(2-carboxyethyl)-5,6-dichloro-3-phenylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-phenylbenzimidazol-1-ium-1-yl]propanoate
MolecularFormulaC35H26N4O4Cl4
Smiles[O-]C(CC[n+](c(c1c2)cc(Cl)c2Cl)c(/C=C/C=C(/N(CCC(O)=O)c(cc2Cl)c3cc2Cl)\N3c2ccccc2)n1-c1ccccc1)=O
InChIInChI=1S/C35H26Cl4N4O4/c36-24-18-28-30(20-26(24)38)42(22-8-3-1-4-9-22)32(40(28)16-14-34(44)45)12-7-13-33-41(17-15-35(46)47)29-19-25(37)27(39)21-31(29)43(33)23-10-5-2-6-11-23/h1-13,18-21H,14-17H2,(H-,44,45,46,47)
InChIKLKAFYEBLWAHVDM-UHFFFAOYSA-N
TotalMolweight708.427
Molweight708.427
MonoisotopicMass706.070814
CLogP2.4617
CLogS-12.572
H Acceptors8
H Donors1
TotalSurfaceArea498.05
Relative PSA0.14093
PolarSurfaceArea92.72
Druglikeness2.5767
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstert. immonium
Shape Index0.31915
Fragments1
Non HAtoms47
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms7
Symmetricatoms4
Aromatic Nitrogens2
AcidicOxygens2
StereoCon

Request More Details | 3-[2-[(E,3Z)-3-[1-(2-carboxyethyl)-5,6-dichloro-3-phenylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-phenylbenzimidazol-1-ium-1-yl]propanoate


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