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C16H12N3O4ClS | Cheminformatics

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

Molecular Formula : C16H12N3O4ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

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

MolecularFormula : C16H12N3O4ClS

Smiles : OS(O/N=C(\CC1)/c(cc2)c3n1c(-c1ccccc1)nc3c2Cl)(=O)=O

InChI : InChI=1S/C16H12ClN3O4S/c17-12-7-6-11-13(19-24-25(21,22)23)8-9-20-15(11)14(12)18-16(20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,21,22,23)

InChIK : IWVGXFGRRSHJTH-UHFFFAOYSA-N

TotalMolweight : 377.807

Molweight : 377.807

MonoisotopicMass : 377.023704

CLogP : 3.8421

CLogS : -4.034

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 252.92

Relative PSA : 0.32038

PolarSurfaceArea : 102.16

Druglikeness : 4

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.52

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 5

Symmetricatoms : 3

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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


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