Molecule

ID:5807

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₇NO₇P₂
Molecular Mass
453.447102
Exact Mass
453.20452579
Charge
0
InChI
InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+
InChIKey
OEMBPHBKZPOPBN-NWLVNBMCSA-N
Canonic Smiles
CN(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)CCO[P@@](=O)(OP(=O)(O)O)O
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CCN(C)CCO[P@](=O)(O)OP(=O)(O)O)/C)/C)C
Calculated Properties
JChem
Acid pKa
1.7361045
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.3862383
LogD (pH = 7.4)
-0.22411506
Log P
2.24109
Molar Refractivity
119.5046
Polarizability
45.884247
Polar Surface Area
116.53
Rotatable Bonds
15
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-4.36
Solubility (Water)
1.98e-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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