Molecule

ID:119855

General Information
Structure
Molecular Formula
C₉H₁₆Cl₂N₂O₄
Molecular Mass
287.14034
Exact Mass
286.04871236
Charge
0
InChI
InChI=1S/C9H12N2O3.2ClH.H2O/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;;;/h1-3,7,12H,4,10-11H2,(H,13,14);2*1H;1H2/t7-;;;/m0.../s1
InChIKey
ITQBVYBSXFBTJX-QTPLPEIMSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(c(c1)N)O)N.O.Cl.Cl
Isomeric Smiles
C(=O)([C@H](Cc1cc(c(cc1)O)N)N)O.Cl.Cl.O
Calculated Properties
JChem
Acid pKa
1.2402794
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.466823
LogD (pH = 7.4)
-2.3239548
Log P
-2.324949
Molar Refractivity
51.7976
Polarizability
19.671633
Polar Surface Area
109.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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