Molecule

ID:84677

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₅O₂
Molecular Mass
309.75144
Exact Mass
309.09925246
Charge
0
InChI
InChI=1S/C13H16ClN5O2/c14-7-12(20)21-18-10(15)6-11-17-9-2-1-5-16-13(9)19(11)8-3-4-8/h1-2,5,8,11,17H,3-4,6-7H2,(H2,15,18)
InChIKey
ZTCVXBXWLXZIFV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)O/N=C(/CC1Nc2c(N1C1CC1)nccc2)\N
Isomeric Smiles
N1(C2CC2)C(Nc2cccnc12)C/C(=N/OC(=O)CCl)/N
Calculated Properties
JChem
Acid pKa
18.480103
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.5354621
LogD (pH = 7.4)
1.1843178
Log P
1.2057072
Molar Refractivity
79.2715
Polarizability
29.550497
Polar Surface Area
92.84
Rotatable Bonds
6
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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