Molecule

ID:37122

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₅
Molecular Mass
215.68326
Exact Mass
215.09377315
Charge
0
InChI
InChI=1S/C8H14ClN5/c1-3-5-11-8-13-6(9)12-7(14-8)10-4-2/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
MKPLRLYVGXPSQU-UHFFFAOYSA-N
Canonic Smiles
CCCNc1nc(NCC)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)NCCC)NCC)Cl
Calculated Properties
JChem
Acid pKa
14.68464
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3012457
LogD (pH = 7.4)
2.30352
Log P
2.303549
Molar Refractivity
62.321
Polarizability
21.194187
Polar Surface Area
62.73
Rotatable Bonds
5
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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