Molecule

ID:4622

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄
Molecular Mass
218.29812
Exact Mass
218.1531466
Charge
0
InChI
InChI=1S/C12H18N4/c1(3-7-15-9-5-13-11-15)2-4-8-16-10-6-14-12-16/h5-6,9-12H,1-4,7-8H2
InChIKey
CHRPUSCNMSNSKL-UHFFFAOYSA-N
Canonic Smiles
C(CCn1cncc1)CCCn1cncc1
Isomeric Smiles
c1cncn1CCCCCCn1cncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3860868
LogD (pH = 7.4)
1.314415
Log P
1.4518385
Molar Refractivity
64.562
Polarizability
24.437046
Polar Surface Area
35.64
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.35
Solubility (Water)
9.73e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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