Molecule

ID:30293

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c13-10-2-1-3-11(8-10)14-12(16)9-15-4-6-17-7-5-15/h1-3,8H,4-7,9,13H2,(H,14,16)
InChIKey
CTCWZRJPMZWANY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)N)CN1CCOCC1
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
13.436998
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13671774
LogD (pH = 7.4)
0.052045893
Log P
0.055028267
Molar Refractivity
68.1249
Polarizability
25.209764
Polar Surface Area
67.59
Rotatable Bonds
3
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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