Molecule

ID:72832

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₃
Molecular Mass
305.41188
Exact Mass
305.19909373
Charge
0
InChI
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
InChIKey
YKPUWZUDDOIDPM-SOFGYWHQSA-N
Canonic Smiles
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
Isomeric Smiles
c1(c(cc(cc1)CNC(=O)CCCC/C=C/C(C)C)OC)O
Calculated Properties
JChem
LogD (pH = 7.4)
3.75
LogD (pH = 5.5)
3.75
Log P
3.75
Rotatable Bonds
9
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.93
Polar Surface Area
58.56
Polarizability
36.06
Molar Refractivity
90.32
LOG S
-4.55
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
No Data Available
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Molecule Details
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References
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Bioactivity
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