Molecule

ID:5944

General Information
Structure
Molecular Formula
C₁₅H₂₉NO₄
Molecular Mass
287.39506
Exact Mass
287.20965841
Charge
0
InChI
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKey
UPZUHYMBTUUPML-KBXIAJHMSA-N
Canonic Smiles
CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
[C@H]1(NCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)C(=C1)CO
Calculated Properties
JChem
Acid pKa
12.830468
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-2.385329
LogD (pH = 7.4)
-0.70227444
Log P
0.39633828
Molar Refractivity
78.935
Polarizability
31.401974
Polar Surface Area
92.95
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.95
LOG S
-1.4
Solubility (Water)
1.13e+01 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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