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7-[2-[4-[(E)-2-[4-[2-(2-carboxy-4,8-dioxoquinolin-7-yl)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinyl]-4,8-dioxoquinoline-2-carboxylic acid

Formula:C34H22N6O14S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 7-[2-[4-[(E)-2-[4-[2-(2-carboxy-4,8-dioxoquinolin-7-yl)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinyl]-4,8-dioxoquinoline-2-carboxylic acid is not a drug-like molecule.
MolName7-[2-[4-[(E)-2-[4-[2-(2-carboxy-4,8-dioxoquinolin-7-yl)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinyl]-4,8-dioxoquinoline-2-carboxylic acid
MolecularFormulaC34H22N6O14S2
SmilesOC(C(N=C(C1=CC=C2NNc3cc(S(O)(=O)=O)c(/C=C/c(ccc(NNC(C4=O)=CC=C5C4=NC(C(O)=O)=CC5=O)c4)c4S(O)(=O)=O)cc3)C2=O)=CC1=O)=O
InChIInChI=1S/C34H22N6O14S2/c41-25-13-23(33(45)46)35-29-19(25)7-9-21(31(29)43)39-37-17-5-3-15(27(11-17)55(49,50)51)1-2-16-4-6-18(12-28(16)56(52,53)54)38-40-22-10-8-20-26(42)14-24(34(47)48)36-30(20)32(22)44/h1-14,37-40H,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54
InChIKLYIWHPNLWYJZFW-UHFFFAOYSA-N
TotalMolweight802.709
Molweight802.709
MonoisotopicMass802.063544
CLogP-2.4704
CLogS-2.154
H Acceptors20
H Donors8
TotalSurfaceArea534.62
Relative PSA0.48008
PolarSurfaceArea341.22
Druglikeness2.2323
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.5
Fragments1
Non HAtoms56
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond12
Rings Closures6
Small Rings6
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms6
Symmetricatoms29
AcidicOxygens4
StereoCon

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