Molecule

ID:65884

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₄O
Molecular Mass
238.67354
Exact Mass
238.06213867
Charge
0
InChI
InChI=1S/C10H11ClN4O/c11-8-7-1-2-12-9(7)14-10(13-8)15-3-5-16-6-4-15/h1-2H,3-6H2,(H,12,13,14)
InChIKey
BFXYLHGPSIECAR-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc2c1cc[nH]2)N1CCOCC1
Isomeric Smiles
C1CN(CCO1)c1nc2c(c(n1)Cl)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.128484
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9017544
LogD (pH = 7.4)
1.9084243
Log P
1.9085108
Molar Refractivity
63.0766
Polarizability
23.534704
Polar Surface Area
54.04
Rotatable Bonds
1
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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