Molecule

ID:118090

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₄
Molecular Mass
182.26602
Exact Mass
182.1531466
Charge
0
InChI
InChI=1S/C9H18N4/c1-3-12(4-2)5-6-13-8-9(10)7-11-13/h7-8H,3-6,10H2,1-2H3
InChIKey
MWQSJRTXOKYCHJ-UHFFFAOYSA-N
Canonic Smiles
CCN(CCn1ncc(c1)N)CC
Isomeric Smiles
n1n(cc(c1)N)CCN(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0495732
LogD (pH = 7.4)
-1.6813198
Log P
0.30444035
Molar Refractivity
67.1781
Polarizability
20.76627
Polar Surface Area
47.08
Rotatable Bonds
5
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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