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C25H26N5O7Cl | Cheminformatics

N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide

Molecular Formula : C25H26N5O7Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide

MolecularFormula : C25H26N5O7Cl

Smiles : [O-][N+](c1c(/C=C/C(NC2(CCNCC2)C(NCCNC(c(cc2)ccc2Cl)=O)=O)=O)cc2OCOc2c1)=O

InChI : InChI=1S/C25H26ClN5O7/c26-18-4-1-16(2-5-18)23(33)28-11-12-29-24(34)25(7-9-27-10-8-25)30-22(32)6-3-17-13-20-21(38-15-37-20)14-19(17)31(35)36/h1-6,13-14,27H,7-12,15H2,(H,28,33)(H,29,34)(H,30,32)

InChIK : CRRZKBZCZCHCEB-UHFFFAOYSA-N

TotalMolweight : 543.962

Molweight : 543.962

MonoisotopicMass : 543.152077

CLogP : -0.6826

CLogS : -5.26

H Acceptors : 12

H Donors : 4

TotalSurfaceArea : 397.43

Relative PSA : 0.34064

PolarSurfaceArea : 163.61

Druglikeness : -1.1583

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.55263

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 12

Symmetricatoms : 4

Amides : 3

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Request More Details | N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide


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