Molecule

ID:101795

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉IN₄
Molecular Mass
346.21053
Exact Mass
346.06544463
Charge
0
InChI
InChI=1S/C12H18N4.HI/c13-12(14)16-8-6-15(7-9-16)10-11-4-2-1-3-5-11;/h1-5H,6-10H2,(H3,13,14);1H
InChIKey
CXQITJKGJPFOIV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)N1CCN(CC1)Cc1ccccc1.I
Isomeric Smiles
C(=N)(N1CCN(Cc2ccccc2)CC1)N.I
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.76349
LogD (pH = 7.4)
-1.6174134
Log P
0.87433916
Molar Refractivity
76.5908
Polarizability
25.17584
Polar Surface Area
56.35
Rotatable Bonds
2
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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