Molecule

ID:106046

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₄
Molecular Mass
299.32118
Exact Mass
299.11575803
Charge
0
InChI
InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3
InChIKey
WJBHHTPFTVKZCV-UHFFFAOYSA-N
Canonic Smiles
OC1C(OC2=CC(=O)CC2)c2cc(ccc2OC1(C)C)C#N
Isomeric Smiles
CC1(C)Oc2c(cc(cc2)C#N)C(OC2=CC(=O)CC2)C1O
Calculated Properties
JChem
Acid pKa
12.86921
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.705479
LogD (pH = 7.4)
1.7054776
Log P
1.705479
Molar Refractivity
81.0553
Polarizability
30.94898
Polar Surface Area
79.55
Rotatable Bonds
2
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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