Molecule

ID:76348

General Information
Structure
Molecular Formula
C₁₈H₂₅NO₄
Molecular Mass
319.3954
Exact Mass
319.17835829
Charge
0
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
InChIKey
SLWITFDUIZLEJL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)(Cc1ccccc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccccc2)CCC1
Calculated Properties
JChem
Acid pKa
4.502269
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4156637
LogD (pH = 7.4)
0.64657384
Log P
3.4537196
Molar Refractivity
87.1134
Polarizability
34.12156
Polar Surface Area
66.84
Rotatable Bonds
5
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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