Molecule

ID:38663

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₄
Molecular Mass
379.4489
Exact Mass
379.17835829
Charge
0
InChI
InChI=1S/C23H25NO4/c25-22(26)21(13-15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)
InChIKey
NVZVRXJTMCMDNR-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CC1CCCC1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCC(C1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9148552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1334589
LogD (pH = 7.4)
1.5189856
Log P
4.7248387
Molar Refractivity
105.6505
Polarizability
42.476418
Polar Surface Area
75.63
Rotatable Bonds
7
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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