Molecule

ID:4753

General Information
Structure
Molecular Formula
C₁₃H₁₅ClN₄O₂
Molecular Mass
294.7368
Exact Mass
294.08835342
Charge
0
InChI
InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
InChIKey
RFPHEBUOQYYPDO-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c(cc1c1[nH]ncc1N1CCNCC1)Cl
Isomeric Smiles
Clc1c(O)cc(O)c(c1)c1[nH]ncc1N1CCNCC1
Calculated Properties
JChem
Acid pKa
7.935701
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.4583586
LogD (pH = 7.4)
0.09211423
Log P
0.4315976
Molar Refractivity
78.7097
Polarizability
30.47142
Polar Surface Area
84.41
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.44
LOG S
-2.56
Solubility (Water)
8.20e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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