Molecule

ID:44594

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₄O₂
Molecular Mass
312.79514
Exact Mass
312.13530361
Charge
0
InChI
InChI=1S/C14H21ClN4O2/c1-10-16-11(15)9-12(17-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3
InChIKey
IHNJQIINOHRIQE-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(C)nc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(nc(nc(c1)Cl)C)N1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.892892
LogD (pH = 7.4)
2.9038906
Log P
2.9040327
Molar Refractivity
83.7054
Polarizability
31.190662
Polar Surface Area
58.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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