Molecule

ID:29537

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃NO₃
Molecular Mass
419.55582
Exact Mass
419.24604392
Charge
0
InChI
InChI=1S/C27H33NO3/c1-2-3-4-12-19-30-26-17-10-8-13-23(26)22-28-25-16-9-11-18-27(25)31-21-20-29-24-14-6-5-7-15-24/h5-11,13-18,28H,2-4,12,19-22H2,1H3
InChIKey
SJVTVQMLTZSESS-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccccc1CNc1ccccc1OCCOc1ccccc1
Isomeric Smiles
N(Cc1c(OCCCCCC)cccc1)c1c(OCCOc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
18.80114
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.6935067
LogD (pH = 7.4)
6.7119994
Log P
6.7122407
Molar Refractivity
127.4186
Polarizability
49.29262
Polar Surface Area
39.72
Rotatable Bonds
14
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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