Molecule

ID:125530

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClN₃O₂
Molecular Mass
329.78084
Exact Mass
329.09310445
Charge
0
InChI
InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
InChIKey
MEUGUMOVYNSGEW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=Nc1c(O2)cc(cc1)O)N1CCNCC1
Isomeric Smiles
Clc1ccc2Oc3c(N=C(c2c1)N1CCNCC1)ccc(O)c3
Calculated Properties
JChem
Acid pKa
8.247064
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.16918728
LogD (pH = 7.4)
1.3755224
Log P
1.928621
Molar Refractivity
91.7973
Polarizability
34.235332
Polar Surface Area
57.09
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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