Molecule

ID:48594

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₅
Molecular Mass
225.67808
Exact Mass
225.07812309
Charge
0
InChI
InChI=1S/C9H12ClN5/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H2,11,12,13,14)
InChIKey
OFPSEAJOTDSAMK-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1nc(N)nc(n1)Cl)CC=C
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(CC=C)CC=C
Calculated Properties
JChem
Acid pKa
15.510701
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8615606
LogD (pH = 7.4)
2.863448
Log P
2.863472
Molar Refractivity
65.3666
Polarizability
22.527458
Polar Surface Area
67.93
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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