Molecule

ID:65007

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-8-13-5-9-6-15(7-10(9)14-8)11(16)17-12(2,3)4/h5H,6-7H2,1-4H3
InChIKey
YXNOCWXSPOTSLB-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc2c(n1)CN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(nc2c(c1)CN(C2)C(=O)OC(C)(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2388842
LogD (pH = 7.4)
1.2390013
Log P
1.2390028
Molar Refractivity
63.6222
Polarizability
24.384478
Polar Surface Area
55.32
Rotatable Bonds
2
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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