Molecule

ID:129440

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₅
Molecular Mass
335.3948
Exact Mass
335.17327291
Charge
0
InChI
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/t11-,14-,15-,18-/m1/s1
InChIKey
HKODIGSRFALUTA-XKLVTHTNSA-N
Canonic Smiles
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
Isomeric Smiles
O=C1O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C/C/1=C/C)[C@H]23
Calculated Properties
JChem
Acid pKa
12.370886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9376966
LogD (pH = 7.4)
0.8353181
Log P
1.6438626
Molar Refractivity
89.4066
Polarizability
34.92372
Polar Surface Area
76.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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