Molecule

ID:79129

General Information
Structure
Molecular Formula
C₁₉H₁₆ClN₃O₂
Molecular Mass
353.80224
Exact Mass
353.09310445
Charge
0
InChI
InChI=1S/C19H16ClN3O2/c1-12-5-3-7-16(13(12)2)25-17-9-8-14(11-22-17)23-19(24)15-6-4-10-21-18(15)20/h3-11H,1-2H3,(H,23,24)
InChIKey
RFBZJWCILQKDPK-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cccc1C)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
Isomeric Smiles
N(c1cnc(cc1)Oc1cccc(c1C)C)C(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
10.029482
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.575566
LogD (pH = 7.4)
4.5746264
Log P
4.575595
Molar Refractivity
99.7805
Polarizability
36.95367
Polar Surface Area
64.11
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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