Molecule

ID:48544

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃O₂
Molecular Mass
239.6583
Exact Mass
239.04615426
Charge
0
InChI
InChI=1S/C10H10ClN3O2/c11-9-7(2-1-3-13-9)10(16)14-5-4-12-8(15)6-14/h1-3H,4-6H2,(H,12,15)
InChIKey
ZSVPFZUFQVERFQ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)c1cccnc1Cl
Isomeric Smiles
C(=O)(N1CC(=O)NCC1)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
12.54981
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3990218
LogD (pH = 7.4)
-0.39902326
Log P
-0.39902052
Molar Refractivity
59.4735
Polarizability
22.176424
Polar Surface Area
62.3
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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