Molecule

ID:132738

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄NO₃P
Molecular Mass
179.154021
Exact Mass
179.07112994
Charge
0
InChI
InChI=1S/C6H12NO2P.H2O/c1-10(8,9)6-2-4-7-5-3-6;/h2,7H,3-5H2,1H3,(H,8,9);1H2
InChIKey
GXVWAQPRAQORGS-UHFFFAOYSA-N
Canonic Smiles
[O-]P(=O)(C1=CC[NH2+]CC1)C.O
Isomeric Smiles
CP(=O)(C1=CC[NH2+]CC1)[O-].O
Calculated Properties
JChem
Acid pKa
3.5317206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.3191957
LogD (pH = 7.4)
-3.3158388
Log P
-3.3151975
Molar Refractivity
52.6825
Polarizability
15.928932
Polar Surface Area
56.74
Rotatable Bonds
1
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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