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C22H14N3O3I | Cheminformatics

(E)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-imine

Molecular Formula : C22H14N3O3I | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-imine

MolecularFormula : C22H14N3O3I

Smiles : [O-][N+](c1cccc(/C=C/C=N/c(cc2)cc3c2oc(-c(cc2)ccc2I)n3)c1)=O

InChI : InChI=1S/C22H14IN3O3/c23-17-8-6-16(7-9-17)22-25-20-14-18(10-11-21(20)29-22)24-12-2-4-15-3-1-5-19(13-15)26(27)28/h1-14H

InChIK : QGBCMXDUPAJUOH-UHFFFAOYSA-N

TotalMolweight : 495.271

Molweight : 495.271

MonoisotopicMass : 495.00799

CLogP : 4.222

CLogS : -7.916

H Acceptors : 6

TotalSurfaceArea : 317.04

Relative PSA : 0.21136

PolarSurfaceArea : 84.21

Druglikeness : -4.4256

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

Request More Details | (E)-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-imine


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