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MolName : (E)-2-(1H-benzimidazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

MolecularFormula : C27H19N5O2

Smiles : N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2

InChI : InChI=1S/C27H19N5O2/c28-16-19(27-29-22-8-4-5-9-23(22)30-27)14-20-17-32(21-6-2-1-3-7-21)31-26(20)18-10-11-24-25(15-18)34-13-12-33-24/h1-11,14-15,17H,12-13H2,(H,29,30)

InChIK : OXUNBFPUGZJMQQ-UHFFFAOYSA-N

TotalMolweight : 445.481

Molweight : 445.481

MonoisotopicMass : 445.153875

CLogP : 3.7195

CLogS : -4.819

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 343.87

Relative PSA : 0.22206

PolarSurfaceArea : 88.75

Druglikeness : -8.4314

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.44118

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 5

Aromatic Atoms : 26

Sp3Atoms : 4

Symmetricatoms : 2

Aromatic Nitrogens : 4

BasicNitrogens : 1

StereoCon :