Molecule

ID:48607

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈ClN₅
Molecular Mass
255.74712
Exact Mass
255.12507328
Charge
0
InChI
InChI=1S/C11H18ClN5/c1-2-17(8-6-4-3-5-7-8)11-15-9(12)14-10(13)16-11/h8H,2-7H2,1H3,(H2,13,14,15,16)
InChIKey
MMNDZFUUJHNLBL-UHFFFAOYSA-N
Canonic Smiles
CCN(c1nc(N)nc(n1)Cl)C1CCCCC1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(C1CCCCC1)CC
Calculated Properties
JChem
Acid pKa
15.517044
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.5549057
LogD (pH = 7.4)
3.5570238
Log P
3.5570507
Molar Refractivity
72.804
Polarizability
25.970194
Polar Surface Area
67.93
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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