Molecule

ID:21207

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₅
Molecular Mass
335.3948
Exact Mass
335.17327291
Charge
0
InChI
InChI=1S/C18H25NO5/c1-5-12-8-6-7-9-15(12)23-13-10-14(16(20)21)19(11-13)17(22)24-18(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
InChIKey
MKOUFVGDODLAMK-KBPBESRZSA-N
Canonic Smiles
CCc1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(CC)cccc1
Calculated Properties
JChem
Acid pKa
3.9378436
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7612545
LogD (pH = 7.4)
0.1368666
Log P
3.3304956
Molar Refractivity
88.2794
Polarizability
34.749454
Polar Surface Area
76.07
Rotatable Bonds
6
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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