Molecule

ID:29544

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃NO₂
Molecular Mass
403.55642
Exact Mass
403.2511293
Charge
0
InChI
InChI=1S/C27H33NO2/c1-21(2)24-16-15-22(3)20-27(24)30-19-17-28-25-13-7-8-14-26(25)29-18-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-16,20-21,28H,9,12,17-19H2,1-3H3
InChIKey
KLTAHZCMCOMQDX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCCNc1ccccc1OCCCc1ccccc1)C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCCNc1c(OCCCc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
19.221933
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.108383
LogD (pH = 7.4)
7.1480064
Log P
7.1485357
Molar Refractivity
126.4678
Polarizability
48.41387
Polar Surface Area
30.49
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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