Molecule

ID:30749

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃O₂
Molecular Mass
253.68488
Exact Mass
253.06180432
Charge
0
InChI
InChI=1S/C11H11N3O2.ClH/c1-16-11-3-2-9(6-15)4-10(11)5-14-8-12-7-13-14;/h2-4,6-8H,5H2,1H3;1H
InChIKey
CSUVEOYHXFDRRB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1cncn1)C=O.Cl
Isomeric Smiles
n1cnn(c1)Cc1c(ccc(c1)C=O)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.99366826
LogD (pH = 7.4)
0.9938876
Log P
0.9938904
Molar Refractivity
71.7953
Polarizability
22.0415
Polar Surface Area
57.01
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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