Molecule

ID:44589

General Information
Structure
Molecular Formula
C₁₀H₁₄ClN₃
Molecular Mass
211.69126
Exact Mass
211.08762514
Charge
0
InChI
InChI=1S/C10H14ClN3/c1-8-12-9(11)7-10(13-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3
InChIKey
CEVUHJNQSSYUQQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)N1CCCCC1
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0246115
LogD (pH = 7.4)
3.036252
Log P
3.0364025
Molar Refractivity
60.0969
Polarizability
21.86658
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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