Molecule

ID:48409

General Information
Structure
Molecular Formula
C₁₀H₁₄ClN₃
Molecular Mass
211.69126
Exact Mass
211.08762514
Charge
0
InChI
InChI=1S/C10H14ClN3/c1-8-2-4-14(5-3-8)10-7-12-6-9(11)13-10/h6-8H,2-5H2,1H3
InChIKey
VBKTYBAQFJUFJS-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1cncc(n1)Cl
Isomeric Smiles
n1c(N2CCC(CC2)C)cncc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.202007
LogD (pH = 7.4)
2.2020094
Log P
2.2020094
Molar Refractivity
59.043
Polarizability
21.954561
Polar Surface Area
29.02
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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