Molecule

ID:44727

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀Cl₂N₆O
Molecular Mass
347.2435
Exact Mass
346.10756465
Charge
0
InChI
InChI=1S/C13H18N6O.2ClH/c1-9(2)12-17-11(18-20-12)10-3-4-15-13(16-10)19-7-5-14-6-8-19;;/h3-4,9,14H,5-8H2,1-2H3;2*1H
InChIKey
JWAUAXWEEYIHDY-UHFFFAOYSA-N
Canonic Smiles
CC(c1onc(n1)c1ccnc(n1)N1CCNCC1)C.Cl.Cl
Isomeric Smiles
n1c(noc1C(C)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.75529337
LogD (pH = 7.4)
0.9114532
Log P
2.2049453
Molar Refractivity
87.1496
Polarizability
28.707792
Polar Surface Area
79.97
Rotatable Bonds
3
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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