Molecule
ID:65646
General Information
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-10-5-3-4-6(9)8-7(5)11-2/h3-4H,1-2H3,(H,8,9)
InChIKey
CTNOHOBCYBMASQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(O)ccc1OC
Isomeric Smiles
c1(c(nc(cc1)O)OC)OC
Calculated Properties
JChem
Acid pKa
11.855239
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3255793
LogD (pH = 7.4)
1.3255656
Log P
1.3255806
Molar Refractivity
39.4354
Polarizability
15.128623
Polar Surface Area
51.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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