Molecule

ID:117286

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄
Molecular Mass
180.25014
Exact Mass
180.13749653
Charge
0
InChI
InChI=1S/C9H16N4/c1-2-12-8-5-11-9(12)13-6-3-10-4-7-13/h5,8,10H,2-4,6-7H2,1H3
InChIKey
FNDOFBMZGIXLJV-UHFFFAOYSA-N
Canonic Smiles
CCn1ccnc1N1CCNCC1
Isomeric Smiles
c1(n(ccn1)CC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1420841
LogD (pH = 7.4)
-0.8738675
Log P
0.6916253
Molar Refractivity
53.3154
Polarizability
20.045076
Polar Surface Area
33.09
Rotatable Bonds
2
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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