Molecule

ID:90869

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClNO₆-
Molecular Mass
306.71948
Exact Mass
306.07443995
Charge
-1
InChI
InChI=1S/C12H16NO6.ClH/c13-6-1-3-7(4-2-6)18-11-10(16)9(15)8(5-14)19-12(11)17;/h1-4,8-12,14-16H,5,13H2;1H/q-1;
InChIKey
SJLCIGSVJWPYGT-UHFFFAOYSA-N
Canonic Smiles
OCC1OC([O-])C(C(C1O)O)Oc1ccc(cc1)N.Cl
Isomeric Smiles
c1cc(ccc1N)OC1C(C(C(OC1[O-])CO)O)O.Cl
Calculated Properties
JChem
Acid pKa
11.307736
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.5141369
LogD (pH = 7.4)
-1.428577
Log P
-1.4273136
Molar Refractivity
75.434
Polarizability
25.491783
Polar Surface Area
128.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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