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

C21H13N8O4Cl | Cheminformatics

6-N-(4-chlorophenyl)-5-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

Molecular Formula : C21H13N8O4Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : 6-N-(4-chlorophenyl)-5-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

MolecularFormula : C21H13N8O4Cl

Smiles : [O-][N+](c1cccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc(cc3)ccc3Cl)o2)c1)=O

InChI : InChI=1S/C21H13ClN8O4/c22-13-4-6-14(7-5-13)24-18-19(26-21-20(25-18)28-34-29-21)27-23-11-16-8-9-17(33-16)12-2-1-3-15(10-12)30(31)32/h1-11H,(H,24,25,28)(H,26,27,29)

InChIK : HBZNDBQEZNPMGF-UHFFFAOYSA-N

TotalMolweight : 476.839

Molweight : 476.839

MonoisotopicMass : 476.074829

CLogP : 6.2121

CLogS : -8.172

H Acceptors : 12

H Donors : 2

TotalSurfaceArea : 348.33

Relative PSA : 0.39316

PolarSurfaceArea : 160.08

Druglikeness : 0.3787

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.55882

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 5

Aromatic Atoms : 26

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 4

AcidicOxygens : 1

StereoCon :

Request More Details | 6-N-(4-chlorophenyl)-5-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments