Molecule
ID:35204
General Information
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-4-23-18(22)15-11-16(14-7-5-12(2)6-8-14)19(13(15)3)10-9-17(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKey
BDNVHPOHCPMZJW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccc(cc1)C
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)C)CCC(=O)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.2025414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3160157
LogD (pH = 7.4)
0.60057056
Log P
3.632296
Molar Refractivity
88.476
Polarizability
34.798023
Polar Surface Area
68.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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