Molecule

ID:62638

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉IN₄
Molecular Mass
346.21053
Exact Mass
346.06544463
Charge
0
InChI
InChI=1S/C12H19IN4/c1-16(2)12-14-8-10(13)11(15-12)9-4-6-17(3)7-5-9/h8-9H,4-7H2,1-3H3
InChIKey
JWWBZFSRMBBUQD-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)c1nc(ncc1I)N(C)C
Isomeric Smiles
n1c(ncc(c1C1CCN(CC1)C)I)N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.96501
LogD (pH = 7.4)
2.2631161
Log P
2.3835058
Molar Refractivity
80.7772
Polarizability
30.249187
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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