Molecule

ID:38200

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₅O
Molecular Mass
241.67748
Exact Mass
241.07303771
Charge
0
InChI
InChI=1S/C9H11N5O.ClH/c10-3-1-2-8-13-9(14-15-8)7-6-11-4-5-12-7;/h4-6H,1-3,10H2;1H
InChIKey
KSXFGKBTXXZBOK-UHFFFAOYSA-N
Canonic Smiles
NCCCc1onc(n1)c1cnccn1.Cl
Isomeric Smiles
c1(onc(n1)c1nccnc1)CCCN.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.360751
LogD (pH = 7.4)
-2.7072408
Log P
-0.16785513
Molar Refractivity
64.6542
Polarizability
20.933886
Polar Surface Area
90.72
Rotatable Bonds
4
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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