Molecule

ID:63537

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈NO₇P
Molecular Mass
331.258281
Exact Mass
331.08208855
Charge
0
InChI
InChI=1S/C13H18NO7P/c1-18-12(15)11(22(17,19-2)20-3)14-13(16)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)
InChIKey
GSYSFVSGPABNNL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(P(=O)(OC)OC)NC(=O)OCc1ccccc1
Isomeric Smiles
C(C(=O)OC)(NC(=O)OCc1ccccc1)P(=O)(OC)OC
Calculated Properties
JChem
Acid pKa
12.7372055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3748896
LogD (pH = 7.4)
1.3748877
Log P
1.3748896
Molar Refractivity
75.9036
Polarizability
30.744463
Polar Surface Area
100.16
Rotatable Bonds
9
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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