Molecule

ID:44591

General Information
Structure
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H14ClN3O/c1-7-12-9(11)6-10(13-7)14-4-2-8(15)3-5-14/h6,8,15H,2-5H2,1H3
InChIKey
RHOOAXSEXGGPIG-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1cc(Cl)nc(n1)C
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5706912
LogD (pH = 7.4)
1.5822906
Log P
1.5824406
Molar Refractivity
61.6792
Polarizability
22.522884
Polar Surface Area
49.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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