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[4-bromo-2-[(Z)-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

Formula:C25H20N3O7Br Mutagenic:high Tumorigenic:none Reproductive Effective:none [4-bromo-2-[(Z)-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is not a drug-like molecule.
MolName[4-bromo-2-[(Z)-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
MolecularFormulaC25H20N3O7Br
SmilesO=C(CNC([C@H]1Oc(cccc2)c2OC1)=O)N/N=C\c(cc(cc1)Br)c1OC(/C=C/c1ccco1)=O
InChIInChI=1S/C25H20BrN3O7/c26-17-7-9-19(36-24(31)10-8-18-4-3-11-33-18)16(12-17)13-28-29-23(30)14-27-25(32)22-15-34-20-5-1-2-6-21(20)35-22/h1-13,22H,14-15H2,(H,27,32)(H,29,30)/t22-/m0/s1
InChIKXBAPCGRCXAPLRB-QFIPXVFZSA-N
TotalMolweight554.352
Molweight554.352
MonoisotopicMass553.048463
CLogP3.501
CLogS-5.866
H Acceptors10
H Donors2
TotalSurfaceArea385.05
Relative PSA0.30557
PolarSurfaceArea128.46
Druglikeness2.1749
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.61111
Fragments1
Non HAtoms36
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms6
Amides1
StereoConthis enantiomer

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