Molecule

ID:101820

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄Cl₂N₂O₂
Molecular Mass
253.12566
Exact Mass
252.04323306
Charge
0
InChI
InChI=1S/C9H12N2O2.2ClH/c1-10-11-5-7-2-3-8-9(4-7)13-6-12-8;;/h2-4,10-11H,5-6H2,1H3;2*1H
InChIKey
VRXRFKNZVNEKSI-UHFFFAOYSA-N
Canonic Smiles
CNNCc1ccc2c(c1)OCO2.Cl.Cl
Isomeric Smiles
c12c(OCO1)ccc(c2)CNNC.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.407554
LogD (pH = 7.4)
0.75443846
Log P
0.7612684
Molar Refractivity
69.6027
Polarizability
19.3246
Polar Surface Area
42.52
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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