3-[3-(4-bromophenyl)-4-[(E)-3-oxo-3-phenylprop-1-enyl]pyrazol-1-yl]propanoic acid

Formula:C21H17N2O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[3-(4-bromophenyl)-4-[(E)-3-oxo-3-phenylprop-1-enyl]pyrazol-1-yl]propanoic acid is a drug-like molecule.

MolName	3-[3-(4-bromophenyl)-4-[(E)-3-oxo-3-phenylprop-1-enyl]pyrazol-1-yl]propanoic acid
MolecularFormula	C21H17N2O3Br
Smiles	OC(CCn(cc1/C=C/C(c2ccccc2)=O)nc1-c(cc1)ccc1Br)=O
InChI	InChI=1S/C21H17BrN2O3/c22-18-9-6-16(7-10-18)21-17(14-24(23-21)13-12-20(26)27)8-11-19(25)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,26,27)
InChIK	RLXSILDRJINLMU-UHFFFAOYSA-N
TotalMolweight	425.281
Molweight	425.281
MonoisotopicMass	424.042254
CLogP	3.2756
CLogS	-4.969
H Acceptors	5
H Donors	1
TotalSurfaceArea	295.24
Relative PSA	0.19313
PolarSurfaceArea	72.19
Druglikeness	2.2348
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	4
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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