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Casrn : 84731-57-7

MolName : Dipotassium (S)-5-((4-amino-4-carboxylato-1-oxobutyl)amino)-2-nitrobenzoate

MolecularFormula : K.K.C12H11N3O7

Smiles : N[C@@H](CCC(Nc(cc1)cc(C([O-])=O)c1[N+]([O-])=O)=O)C([O-])=O.[K+].[K+]

InChI : InChI=1S/C12H13N3O7.2K/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);;/q;2*+1/p-2/t8-;;/m0../s1

InChIK : OZHPLAGWFIQLMJ-JZGIKJSDSA-L

CanonicalSyTyLFy : db61bf775e69e988

TotalMolweight : 387.429

Molweight : 309.233

MonoisotopicMass : 309.059702

CLogP : -7.2847

CLogS : -2.393

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 225.24

Relative PSA : 0.55421

PolarSurfaceArea : 181.2

Druglikeness : -11.388

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.59091

Molecula Flexibility : 0.60368

Molecular Complexity : 0.74343

Fragments : 3

Non HAtoms : 22

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 7

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 3

StereoCon : this enantiomer