Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C22H13N4O2ClF4 | Cheminformatics
Menu

(E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

Molecular Formula : C22H13N4O2ClF4 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : low |
(E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one is not a drug-like molecule.

MolName : (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one

MolecularFormula : C22H13N4O2ClF4

Smiles : O=C(/C=C/NNc(ncc(C(F)(F)F)c1)c1Cl)c1cc2c(-c(cc3)ccc3F)onc2cc1

InChI : InChI=1S/C22H13ClF4N4O2/c23-17-10-14(22(25,26)27)11-28-21(17)30-29-8-7-19(32)13-3-6-18-16(9-13)20(33-31-18)12-1-4-15(24)5-2-12/h1-11,29H,(H,28,30)

InChIK : XPQVAJSXVWKJTA-UHFFFAOYSA-N

TotalMolweight : 476.816

Molweight : 476.816

MonoisotopicMass : 476.066315

CLogP : 5.3073

CLogS : -7.33

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 332.99

Relative PSA : 0.21625

PolarSurfaceArea : 80.05

Druglikeness : -3.7231

Mutagenic : none

Tumorigenic : high

Reproductive Effective : low

Irritant : high

Nasty Functions :

Shape Index : 0.60606

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 1

Symmetricatoms : 4

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
2 - (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazinyl]-1-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments