Molecule

ID:1864

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₅O₂
Molecular Mass
269.68758
Exact Mass
269.06795233
Charge
0
InChI
InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
InChIKey
FNLILOONPKMGST-NTSWFWBYSA-N
Canonic Smiles
OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(Cl)nc2N
Isomeric Smiles
OC[C@H]1O[C@H](CC1)n1cnc2c1nc(Cl)nc2N
Calculated Properties
JChem
Acid pKa
14.672592
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.36872292
LogD (pH = 7.4)
0.42608023
Log P
0.4268773
Molar Refractivity
66.3896
Polarizability
25.247417
Polar Surface Area
99.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-1.86
Solubility (Water)
3.69e+00 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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