Molecule

ID:69081

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₅
Molecular Mass
361.43208
Exact Mass
361.18892297
Charge
0
InChI
InChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-10-8-20(9-11-21)13-14(12-17(22)23)15-6-4-5-7-16(15)25-20/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKey
LYCHAPYFHHUAFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CC2(CCN(CC2)C(=O)OC(C)(C)C)Oc2c1cccc2
Isomeric Smiles
C(=O)(CC1CC2(Oc3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.097006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1454972
LogD (pH = 7.4)
-0.538721
Log P
2.5620978
Molar Refractivity
96.2879
Polarizability
37.77097
Polar Surface Area
76.07
Rotatable Bonds
4
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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