Molecule

ID:55855

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₃O₂
Molecular Mass
219.66866
Exact Mass
219.07745438
Charge
0
InChI
InChI=1S/C8H13N3O2.ClH/c9-4-3-7-10-8(13-11-7)6-2-1-5-12-6;/h6H,1-5,9H2;1H
InChIKey
NYAHVKDQGWQMJM-UHFFFAOYSA-N
Canonic Smiles
NCCc1noc(n1)C1CCCO1.Cl
Isomeric Smiles
NCCc1nc(on1)C1OCCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9828947
LogD (pH = 7.4)
-1.7053477
Log P
0.11514224
Molar Refractivity
47.538
Polarizability
17.959148
Polar Surface Area
74.17
Rotatable Bonds
3
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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