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C25H25N3O2 | Cheminformatics

10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

Molecular Formula : C25H25N3O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

MolecularFormula : C25H25N3O2

Smiles : O=C(/C=C/C1=Cc(cccc2CC3)c2N3C1=O)N1CCN(Cc2ccccc2)CC1

InChI : InChI=1S/C25H25N3O2/c29-23(27-15-13-26(14-16-27)18-19-5-2-1-3-6-19)10-9-22-17-21-8-4-7-20-11-12-28(24(20)21)25(22)30/h1-10,17H,11-16,18H2

InChIK : AJHJZXFYAVNEFX-UHFFFAOYSA-N

TotalMolweight : 399.493

Molweight : 399.493

MonoisotopicMass : 399.194677

CLogP : 3.0886

CLogS : -3.17

H Acceptors : 5

TotalSurfaceArea : 306.45

Relative PSA : 0.11986

PolarSurfaceArea : 43.86

Druglikeness : 7.2344

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Request More Details | 10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one


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