(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

Formula:C21H13N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
MolecularFormula	C21H13N5O2S
Smiles	N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\c1c(-c2ccccc2)[nH]nc1
InChI	InChI=1S/C21H13N5O2S/c22-11-16(9-17-12-23-25-20(17)14-5-2-1-3-6-14)21-24-19(13-29-21)15-7-4-8-18(10-15)26(27)28/h1-10,12-13H,(H,23,25)
InChIK	NGUMVRYLURGRPW-UHFFFAOYSA-N
TotalMolweight	399.433
Molweight	399.433
MonoisotopicMass	399.078995
CLogP	2.6351
CLogS	-5.248
H Acceptors	7
H Donors	1
TotalSurfaceArea	305.66
Relative PSA	0.32804
PolarSurfaceArea	139.42
Druglikeness	-4.7517
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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