Molecule

ID:48416

General Information
Structure
Molecular Formula
C₁₁H₁₆ClN₃
Molecular Mass
225.71784
Exact Mass
225.10327521
Charge
0
InChI
InChI=1S/C11H16ClN3/c1-15(9-5-3-2-4-6-9)11-8-13-7-10(12)14-11/h7-9H,2-6H2,1H3
InChIKey
NHNRDKZRQYYFHK-UHFFFAOYSA-N
Canonic Smiles
CN(c1cncc(n1)Cl)C1CCCCC1
Isomeric Smiles
n1c(N(C2CCCCC2)C)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8638926
LogD (pH = 7.4)
2.8638947
Log P
2.8638947
Molar Refractivity
63.3666
Polarizability
23.79096
Polar Surface Area
29.02
Rotatable Bonds
2
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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