Molecule

ID:13533

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄
Molecular Mass
180.25014
Exact Mass
180.13749653
Charge
0
InChI
InChI=1S/C9H16N4/c1-12-6-3-8(4-7-12)13-9(10)2-5-11-13/h2,5,8H,3-4,6-7,10H2,1H3
InChIKey
QCNNKYQIYTZXJX-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)n1nccc1N
Isomeric Smiles
C1N(CCC(C1)n1nccc1N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.390716
LogD (pH = 7.4)
-1.7081902
Log P
-0.31172293
Molar Refractivity
64.3662
Polarizability
20.035738
Polar Surface Area
47.08
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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