Molecule

ID:63015

General Information
Structure
Molecular Formula
C₉H₁₄ClN₃
Molecular Mass
199.68056
Exact Mass
199.08762514
Charge
0
InChI
InChI=1S/C9H13N3.ClH/c1-7-10-6-4-9(12-7)8-3-2-5-11-8;/h4,6,8,11H,2-3,5H2,1H3;1H
InChIKey
NBJUVLVNDCDXTC-UHFFFAOYSA-N
Canonic Smiles
Cc1nccc(n1)C1CCCN1.Cl
Isomeric Smiles
n1c(C2NCCC2)ccnc1C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4161987
LogD (pH = 7.4)
-1.0106928
Log P
0.78764355
Molar Refractivity
47.3588
Polarizability
18.462833
Polar Surface Area
37.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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