Molecule

ID:127578

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂NO₄P
Molecular Mass
181.126841
Exact Mass
181.0503945
Charge
0
InChI
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKey
IAJOBQBIJHVGMQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CCP(=O)(O)C)N
Isomeric Smiles
O=P(O)(CCC(C(=O)O)N)C
Calculated Properties
JChem
LogD (pH = 7.4)
-6.63
LogD (pH = 5.5)
-5.58
Log P
-3.41
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.92
Polar Surface Area
100.62
Polarizability
16.22
Molar Refractivity
39.66
LOG S
1.65
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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