Molecule

ID:44879

General Information
Structure
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Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c1-15-11(16-2)9-8(4-3-7-14)5-6-13-10(9)12/h5-6,11,14H,7H2,1-2H3
InChIKey
HQJPAYCKVJOYIX-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ccnc(c1C(OC)OC)Cl
Isomeric Smiles
c1cnc(c(c1C#CCO)C(OC)OC)Cl
Calculated Properties
JChem
Acid pKa
14.081187
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4409657
LogD (pH = 7.4)
1.4409686
Log P
1.4409688
Molar Refractivity
59.5632
Polarizability
23.372475
Polar Surface Area
51.58
Rotatable Bonds
5
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
No Data Available
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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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