Molecule

ID:4444

General Information
Structure
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Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
InChIKey
GEFQWZLICWMTKF-CDUCUWFYSA-N
Canonic Smiles
C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N
Isomeric Smiles
C[C@@H]([C@@H](c1cc(c(cc1)O)O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.23
LogD (pH = 5.5)
-2.60
Log P
-0.17
Rotatable Bonds
2
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.73
Polar Surface Area
86.71
Polarizability
18.81
Molar Refractivity
48.87
LOG S
-0.54
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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