Molecule

ID:48347

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c9-7-3-8(11-5-10-7)12-2-1-6(13)4-12/h3,5-6,13H,1-2,4H2
InChIKey
LKGMLJYQCXYCRF-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ncnc(c1)Cl
Isomeric Smiles
N1(c2cc(ncn2)Cl)CC(CC1)O
Calculated Properties
JChem
Acid pKa
14.829905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8336563
LogD (pH = 7.4)
0.83454716
Log P
0.83455855
Molar Refractivity
52.1894
Polarizability
18.942106
Polar Surface Area
49.25
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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