Molecule

ID:77522

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClN₃O₂
Molecular Mass
317.77014
Exact Mass
317.09310445
Charge
0
InChI
InChI=1S/C16H16ClN3O2/c17-15-9-8-13(18-19-15)14-7-4-10-20(14)16(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2
InChIKey
YUGWLPWVAXTKRX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1c1ccc(nn1)Cl)OCc1ccccc1
Isomeric Smiles
n1nc(ccc1C1CCCN1C(=O)OCc1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8113058
LogD (pH = 7.4)
2.8113062
Log P
2.8113062
Molar Refractivity
85.4447
Polarizability
32.326435
Polar Surface Area
55.32
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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