Molecule

ID:6027

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₂O₈P
Molecular Mass
402.336181
Exact Mass
402.11920234
Charge
0
InChI
InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
InChIKey
WYHHVZLGTMCKOR-UHFFFAOYSA-N
Canonic Smiles
O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])O
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])O[P@](=O)(O)CCCC(=O)NCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8196993
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.1144764
LogD (pH = 7.4)
-3.9093823
Log P
1.2394416
Molar Refractivity
95.8853
Polarizability
36.98902
Polar Surface Area
158.75
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-4.35
Solubility (Water)
1.80e-02 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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