Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

MolName : N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

MolecularFormula : C18H12N6O4Cl2S

Smiles : [O-][N+](c(cc1)ccc1C(Nc1nnc(CC(N/N=C\c(ccc(Cl)c2)c2Cl)=O)s1)=O)=O

InChI : InChI=1S/C18H12Cl2N6O4S/c19-12-4-1-11(14(20)7-12)9-21-23-15(27)8-16-24-25-18(31-16)22-17(28)10-2-5-13(6-3-10)26(29)30/h1-7,9H,8H2,(H,23,27)(H,22,25,28)

InChIK : ALNHGPRERPBGPV-UHFFFAOYSA-N

TotalMolweight : 479.303

Molweight : 479.303

MonoisotopicMass : 478.001778

CLogP : 3.4806

CLogS : -6.337

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 337.69

Relative PSA : 0.39453

PolarSurfaceArea : 170.4

Druglikeness : 1.4429

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.67742

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :