Molecule

ID:5609

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₅O₂
Molecular Mass
255.661
Exact Mass
255.05230227
Charge
0
InChI
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
InChIKey
YWTYJOPNNQFBPC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl
Isomeric Smiles
c1cc(Cl)ncc1CN1CCN/C/1=N\[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.7601833
LogD (pH = 7.4)
0.7601846
Log P
0.7601846
Molar Refractivity
63.549
Polarizability
23.06492
Polar Surface Area
86.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-2.87
Solubility (Water)
3.46e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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