Molecule

ID:77426

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁NO₃
Molecular Mass
381.50784
Exact Mass
381.23039386
Charge
0
InChI
InChI=1S/C24H31NO3/c1-16-2-4-20(5-3-16)23-11-17-10-18(12-23)14-24(13-17,15-23)22(28)25-8-6-19(7-9-25)21(26)27/h2-5,17-19H,6-15H2,1H3,(H,26,27)
InChIKey
REJTXKYACPXPSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)C
Isomeric Smiles
N1(C(=O)C23CC4(c5ccc(cc5)C)CC(C2)CC(C4)C3)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.173835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6956007
LogD (pH = 7.4)
0.9884832
Log P
4.040569
Molar Refractivity
107.9971
Polarizability
42.201283
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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