Molecule

ID:6343

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₉NO₂
Molecular Mass
243.38556
Exact Mass
243.21982917
Charge
0
InChI
InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
InChIKey
KGYZGGUJJIVOQX-MELADBBJSA-N
Canonic Smiles
N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1
Isomeric Smiles
[C@@H](N)([C@@H](O)[C@@H](O)CC(C)C)CC1CCCCC1
Calculated Properties
JChem
Acid pKa
13.515821
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.72273123
LogD (pH = 7.4)
0.21415293
Log P
2.2654545
Molar Refractivity
70.3592
Polarizability
28.551725
Polar Surface Area
66.48
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.87
LOG S
-2.5
Solubility (Water)
7.71e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation