Molecule

ID:102712

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
InChIKey
ZUFQODAHGAHPFQ-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CO)cnc(c1O)C.Cl
Isomeric Smiles
Cl.Cc1ncc(CO)c(CO)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
-1.12
Log P
-0.95
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.00
Polar Surface Area
73.58
Polarizability
17.11
Molar Refractivity
44.11
LOG S
0.93
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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