Molecule

ID:3475

General Information
Structure
MolImage
Molecular Formula
C₁₅H₃₀NO₄+
Molecular Mass
288.403
Exact Mass
288.21748345
Charge
1
InChI
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1
InChIKey
CXTATJFJDMJMIY-ZDUSSCGKSA-O
Canonic Smiles
CCCCCCCC(=O)O[C@H](C[N+](C)(C)C)CC(=O)O
Isomeric Smiles
CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
4.216764
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.77070206
LogD (pH = 7.4)
-0.75270545
Log P
-1.5230014
Molar Refractivity
89.4316
Polarizability
31.117708
Polar Surface Area
63.6
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.65
LOG S
-4.71
Solubility (Water)
6.34e-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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