Molecule

ID:55856

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃O
Molecular Mass
217.69584
Exact Mass
217.09818983
Charge
0
InChI
InChI=1S/C9H15N3O.ClH/c10-6-5-8-11-9(13-12-8)7-3-1-2-4-7;/h7H,1-6,10H2;1H
InChIKey
QXECDRQEGUJPBW-UHFFFAOYSA-N
Canonic Smiles
NCCc1noc(n1)C1CCCC1.Cl
Isomeric Smiles
NCCc1nc(on1)C1CCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7523825
LogD (pH = 7.4)
-0.49041766
Log P
1.3506024
Molar Refractivity
50.3995
Polarizability
18.983541
Polar Surface Area
64.94
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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