Molecule

ID:43343

General Information
Structure
Molecular Formula
C₁₇H₂₃NO₄
Molecular Mass
305.36882
Exact Mass
305.16270822
Charge
0
InChI
InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-9-17(12-18,11-14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKey
BQZNDFIYDIEHDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCN(C1)C(=O)OC(C)(C)C)c1ccccc1
Isomeric Smiles
C(=O)(N1CC(CC(=O)O)(CC1)c1ccccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.556119
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.507657
LogD (pH = 7.4)
-0.26584545
Log P
2.4972167
Molar Refractivity
82.4606
Polarizability
32.28382
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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