Molecule

ID:102650

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇ClN₄
Molecular Mass
288.77528
Exact Mass
288.11417424
Charge
0
InChI
InChI=1S/C15H16N4.ClH/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
PGSADBUBUOPOJS-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C.Cl
Isomeric Smiles
Cl.CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1
Calculated Properties
JChem
LogD (pH = 7.4)
2.85
LogD (pH = 5.5)
2.71
Log P
2.85
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.10
Polar Surface Area
55.04
Polarizability
29.09
Molar Refractivity
77.33
LOG S
-2.38
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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