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2-[(2Z)-2-[(5E)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-5-nitrobenzenesulfonic acid

Formula:C18H13N7O9S Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[(2Z)-2-[(5E)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-5-nitrobenzenesulfonic acid is not a drug-like molecule.
MolName2-[(2Z)-2-[(5E)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-5-nitrobenzenesulfonic acid
MolecularFormulaC18H13N7O9S
SmilesNc(cc(cc1)N/N=C(\C(C=C/C2=N/Nc(ccc([N+]([O-])=O)c3)c3S(O)(=O)=O)=O)/C2=O)c1[N+]([O-])=O
InChIInChI=1S/C18H13N7O9S/c19-11-7-9(1-5-14(11)25(30)31)20-23-17-15(26)6-4-13(18(17)27)22-21-12-3-2-10(24(28)29)8-16(12)35(32,33)34/h1-8,20-21H,19H2,(H,32,33,34)
InChIKCGJOOJUTVZREOV-UHFFFAOYSA-N
TotalMolweight503.407
Molweight503.407
MonoisotopicMass503.049548
CLogP0.6892
CLogS-2.55
H Acceptors16
H Donors4
TotalSurfaceArea341.17
Relative PSA0.55635
PolarSurfaceArea263.33
Druglikeness-8.851
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro
Shape Index0.54286
Fragments1
Non HAtoms35
NonCHAtoms17
Electronegative Atoms17
Rotatable Bond7
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms4
Symmetricatoms1
Amines1
Aromatic Amines1
AcidicOxygens3
StereoCon

Request More Details | 2-[(2Z)-2-[(5E)-5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-5-nitrobenzenesulfonic acid


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