Molecule

ID:30790

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₄
Molecular Mass
200.66862
Exact Mass
200.08287412
Charge
0
InChI
InChI=1S/C8H12N4.ClH/c1-2-11-8(7-10-1)12-5-3-9-4-6-12;/h1-2,7,9H,3-6H2;1H
InChIKey
OTDNHTMVWNAZKQ-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1nccnc1.Cl
Isomeric Smiles
N1(c2nccnc2)CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2340548
LogD (pH = 7.4)
-1.6463001
Log P
-0.295526
Molar Refractivity
47.2417
Polarizability
17.838089
Polar Surface Area
41.05
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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