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C17H14N3O4ClS | Cheminformatics

[(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate

Molecular Formula : C17H14N3O4ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : [(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate

MolecularFormula : C17H14N3O4ClS

Smiles : OS(O/N=C(\CC1)/c(cc2)c3n1c(Cc1ccccc1)nc3c2Cl)(=O)=O

InChI : InChI=1S/C17H14ClN3O4S/c18-13-7-6-12-14(20-25-26(22,23)24)8-9-21-15(19-16(13)17(12)21)10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,22,23,24)

InChIK : KNPTVKDAFQQPEA-UHFFFAOYSA-N

TotalMolweight : 391.834

Molweight : 391.834

MonoisotopicMass : 391.039354

CLogP : 3.9045

CLogS : -2.884

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 266.68

Relative PSA : 0.30385

PolarSurfaceArea : 102.16

Druglikeness : 3.6567

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 6

Symmetricatoms : 3

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Request More Details | [(E)-(2-benzyl-5-chloro-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate


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