Molecule

ID:5407

General Information
Structure
Molecular Formula
C₁₇H₃₀NO₅P
Molecular Mass
359.397561
Exact Mass
359.1861597
Charge
0
InChI
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
InChIKey
JAOBYUCYSAOLHS-XGGJEREUSA-N
Canonic Smiles
C/C(=C\CONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CONC(=O)CP(=O)(O)O)/C)/C)C
Calculated Properties
JChem
Acid pKa
1.6571815
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.21903034
LogD (pH = 7.4)
-0.61364025
Log P
2.605914
Molar Refractivity
98.4265
Polarizability
37.41422
Polar Surface Area
95.86
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.79
LOG S
-4.91
Solubility (Water)
4.40e-03 g/l
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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