Molecule

ID:114451

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄
Molecular Mass
178.23426
Exact Mass
178.12184647
Charge
0
InChI
InChI=1S/C9H14N4/c1-8-6-9(12-7-11-8)13-4-2-10-3-5-13/h6-7,10H,2-5H2,1H3
InChIKey
QTCMVXOPACNERD-UHFFFAOYSA-N
Canonic Smiles
Cc1ncnc(c1)N1CCNCC1
Isomeric Smiles
c1(N2CCNCC2)cc(ncn1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.139836
LogD (pH = 7.4)
-1.0440476
Log P
0.34767866
Molar Refractivity
52.8113
Polarizability
19.599718
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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