Molecule

ID:62807

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₃
Molecular Mass
230.64824
Exact Mass
230.0458199
Charge
0
InChI
InChI=1S/C9H11ClN2O3/c1-3-12-5-6(10)9(11-12)7(13)4-8(14)15-2/h5H,3-4H2,1-2H3
InChIKey
AMJLQPANUOPTCH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1nn(cc1Cl)CC
Isomeric Smiles
c1(c(cn(n1)CC)Cl)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.101421
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.34347
LogD (pH = 7.4)
1.3350322
Log P
1.3435788
Molar Refractivity
65.6588
Polarizability
20.99513
Polar Surface Area
61.19
Rotatable Bonds
5
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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