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Casrn : 1185237-08-4

MolName : (2E)-But-2-enedioic acid--2-(3-{bis[(~2~H_7_)propan-2-yl]amino}-1-phenylpropyl)-4-(hydroxymethyl)phenyl 2-methylpropanoate (1/1)

MolecularFormula : C4H4O4.C26H23NO3D14

Smiles : [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])N(CCC(c1ccccc1)c(cc(CO)cc1)c1OC(C(C)C)=O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].OC(/C=C/C(O)=O)=O

InChI : InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/t23-;/m0./s1/i3D3,4D3,5D3,6D3,19D,20D;

InChIK : MWHXMIASLKXGBU-SLKKAIFISA-N

CanonicalSyTyLFy : 2ee19646a2119e9f

TotalMolweight : 541.742

Molweight : 425.67

MonoisotopicMass : 425.363794

CLogP : 5.2879

CLogS : -4.631

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 342.26

Relative PSA : 0.11596

PolarSurfaceArea : 49.77

Druglikeness : 2.2467

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : unwanted atom

Shape Index : 0.29545

Molecula Flexibility : 0.56719

Molecular Complexity : 0.84206

Fragments : 2

Non HAtoms : 44

NonCHAtoms : 18

Electronegative Atoms : 4

StereoCenters : 1

Rotatable Bond : 15

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 16

Symmetricatoms : 19

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : racemate