Molecule

ID:108448

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇IN₄
Molecular Mass
380.22675
Exact Mass
380.04979456
Charge
0
InChI
InChI=1S/C15H16N4.HI/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H
InChIKey
OUUBVQCTWMYSNF-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C.I
Isomeric Smiles
I.CN(C)c1cc2c(cc1)nc1cc(C)c(N)cc1n2
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7090316
LogD (pH = 7.4)
2.8506413
Log P
2.8527951
Molar Refractivity
77.3268
Polarizability
31.3915
Polar Surface Area
55.04
Rotatable Bonds
1
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
References
Bioactivity
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