Molecule

ID:30101

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChIKey
CLZYAKOJMOCPJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(nc(c(c1C)Cl)C)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.23621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6363621
LogD (pH = 7.4)
-1.7571732
Log P
1.3326907
Molar Refractivity
73.6446
Polarizability
23.26494
Polar Surface Area
68.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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