Molecule

ID:8401

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3
InChIKey
UUEJSSNOWXNKAP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC#N)cc(c1O)OC
Isomeric Smiles
c1(cc(cc(c1O)OC)CC#N)OC
Calculated Properties
JChem
Acid pKa
9.323751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0499704
LogD (pH = 7.4)
1.0449268
Log P
1.0500351
Molar Refractivity
51.2522
Polarizability
19.519129
Polar Surface Area
62.48
Rotatable Bonds
3
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
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References
Bioactivity
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