Molecule

ID:4387

General Information
Structure
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Molecular Formula
C₂₁H₂₆NO₃+
Molecular Mass
340.43604
Exact Mass
340.1912687
Charge
1
InChI
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
InChIKey
GKNPSSNBBWDAGH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OC1CCC[N+](C1)(C)C
Isomeric Smiles
O(C1C[N+](CCC1)(C)C)C(=O)C(O)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.047589
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.974663
LogD (pH = 7.4)
-0.9728341
Log P
-0.9746864
Molar Refractivity
109.3951
Polarizability
38.60378
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.14
LOG S
-5.78
Solubility (Water)
6.27e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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