Molecule

ID:82791

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClN₅O₂
Molecular Mass
357.79424
Exact Mass
357.09925246
Charge
0
InChI
InChI=1S/C17H16ClN5O2/c1-9-4-6-11(7-5-9)15(19)22-25-17(24)12-8-20-16-13(14(12)18)10(2)21-23(16)3/h4-8H,1-3H3,(H2,19,22)
InChIKey
CHILMKLUAKMMJM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)/C(=N/OC(=O)c1cnc2c(c1Cl)c(C)nn2C)/N
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)O/N=C(/c2ccc(cc2)C)\N)n1C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9120727
LogD (pH = 7.4)
2.9326944
Log P
2.9329638
Molar Refractivity
106.3665
Polarizability
36.17601
Polar Surface Area
95.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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