Molecule

ID:38042

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃O₂
Molecular Mass
239.6583
Exact Mass
239.04615426
Charge
0
InChI
InChI=1S/C10H10ClN3O2/c1-16-10(15)8-4-9-12-5-7(2-3-11)6-14(9)13-8/h4-6H,2-3H2,1H3
InChIKey
UBPOADLMYHAAET-UHFFFAOYSA-N
Canonic Smiles
ClCCc1cnc2n(c1)nc(c2)C(=O)OC
Isomeric Smiles
c1(nn2c(c1)ncc(c2)CCCl)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7182031
LogD (pH = 7.4)
1.7182032
Log P
1.7182032
Molar Refractivity
70.0488
Polarizability
22.349613
Polar Surface Area
56.49
Rotatable Bonds
4
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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