Molecule

ID:124702

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H12ClN3O2/c11-10-12-4-3-8(13-10)14-5-1-2-7(6-14)9(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKey
PAGDMIUOLUPIGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccnc(n1)Cl
Isomeric Smiles
n1c(N2CC(C(=O)O)CCC2)ccnc1Cl
Calculated Properties
JChem
Acid pKa
3.6133978
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.11553716
LogD (pH = 7.4)
-1.4893725
Log P
1.5883313
Molar Refractivity
61.1909
Polarizability
22.619076
Polar Surface Area
66.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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