Molecule

ID:48346

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c9-7-5-8(11-6-10-7)12-1-3-13-4-2-12/h5-6H,1-4H2
InChIKey
CFOBQJWOZVMWBR-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)N1CCOCC1
Isomeric Smiles
c1(cc(ncn1)Cl)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3570937
LogD (pH = 7.4)
1.3579473
Log P
1.3579582
Molar Refractivity
52.405
Polarizability
19.010414
Polar Surface Area
38.25
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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