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C17H10N5O2BrS | Cheminformatics

(2E)-N-(4-bromoanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

Molecular Formula : C17H10N5O2BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (2E)-N-(4-bromoanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

MolecularFormula : C17H10N5O2BrS

Smiles : N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=N\Nc(cc1)ccc1Br

InChI : InChI=1S/C17H10BrN5O2S/c18-12-4-6-13(7-5-12)21-22-15(9-19)17-20-16(10-26-17)11-2-1-3-14(8-11)23(24)25/h1-8,10,21H

InChIK : VGPOMOVTYYKLII-UHFFFAOYSA-N

TotalMolweight : 428.269

Molweight : 428.269

MonoisotopicMass : 426.973856

CLogP : 4.4083

CLogS : -5.759

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 285.92

Relative PSA : 0.34373

PolarSurfaceArea : 135.13

Druglikeness : -7.3975

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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