Molecule

ID:115320

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₆
Molecular Mass
238.67684
Exact Mass
238.07337206
Charge
0
InChI
InChI=1S/C9H11ClN6/c10-9-14-7-6(12-5-13-7)8(15-9)16-3-1-11-2-4-16/h5,11H,1-4H2,(H,12,13,14,15)
InChIKey
QDGMEOBEERPDNY-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N2CCNCC2)c2c(n1)[nH]cn2
Isomeric Smiles
c1(c2c(nc(n1)Cl)[nH]cn2)N1CCNCC1
Calculated Properties
JChem
Acid pKa
9.64141
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.143026
LogD (pH = 7.4)
-0.54368573
Log P
0.51026285
Molar Refractivity
62.5815
Polarizability
23.540768
Polar Surface Area
69.73
Rotatable Bonds
1
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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