Molecule

ID:48593

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₅O
Molecular Mass
217.65608
Exact Mass
217.07303771
Charge
0
InChI
InChI=1S/C7H12ClN5O/c1-2-13(3-4-14)7-11-5(8)10-6(9)12-7/h14H,2-4H2,1H3,(H2,9,10,11,12)
InChIKey
YHNATZMQMGYHRE-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1nc(N)nc(n1)Cl)CC
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(CCO)CC
Calculated Properties
JChem
Acid pKa
15.244155
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.0654812
LogD (pH = 7.4)
1.0676506
Log P
1.0676782
Molar Refractivity
58.0821
Polarizability
20.051008
Polar Surface Area
88.16
Rotatable Bonds
4
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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