Molecule

ID:388

General Information
Structure
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Molecular Formula
C₂₁H₃₆NO+
Molecular Mass
318.51664
Exact Mass
318.27968978
Charge
1
InChI
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
InChIKey
NPRHVSBSZMAEIN-UHFFFAOYSA-N
Canonic Smiles
CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC
Isomeric Smiles
OC(C1CCCCC1)(CC[N+](CC)(CC)CC)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.29
LogD (pH = 5.5)
0.29
Log P
0.29
Rotatable Bonds
8
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
13.69
Polar Surface Area
20.23
Polarizability
39.42
Molar Refractivity
111.22
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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