Molecule
ID:52829
General Information
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-14-9-4-3-7-8(13)5-6-12-10(7)11(9)15-2/h3-6H,1-2H3,(H,12,13)
InChIKey
QKKBTCLRDAEMQB-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1nccc2O
Isomeric Smiles
c1c(c(c2c(c1)c(ccn2)O)OC)OC
Calculated Properties
JChem
Acid pKa
11.690081
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5119029
LogD (pH = 7.4)
1.5119696
Log P
1.5119926
Molar Refractivity
54.8866
Polarizability
22.582174
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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