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C25H22O4 | Cheminformatics

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one

Molecular Formula : C25H22O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one

MolecularFormula : C25H22O4

Smiles : O=C(/C=C/c(cc1)cc2c1OCCCO2)c(cccc1)c1OCc1ccccc1

InChI : InChI=1S/C25H22O4/c26-22(13-11-19-12-14-24-25(17-19)28-16-6-15-27-24)21-9-4-5-10-23(21)29-18-20-7-2-1-3-8-20/h1-5,7-14,17H,6,15-16,18H2

InChIK : HHGJLRQHFMPWJB-UHFFFAOYSA-N

TotalMolweight : 386.446

Molweight : 386.446

MonoisotopicMass : 386.15181

CLogP : 4.9727

CLogS : -5.633

H Acceptors : 4

TotalSurfaceArea : 308.57

Relative PSA : 0.13948

PolarSurfaceArea : 44.76

Druglikeness : -0.39359

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58621

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon :

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