Molecule

ID:113016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-8-10-11(15-14-8)13-9(16)7-12(10)5-3-2-4-6-12/h2-7H2,1H3,(H2,13,14,15,16)
InChIKey
LECZXRXHELRVBO-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2n[nH]c(c2C2(C1)CCCCC2)C
Isomeric Smiles
c12c(C3(CC(=O)N1)CCCCC3)c([nH]n2)C
Calculated Properties
JChem
Acid pKa
11.520026
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.071827
LogD (pH = 7.4)
2.0718362
Log P
2.071868
Molar Refractivity
64.361
Polarizability
23.378109
Polar Surface Area
57.78
Rotatable Bonds
0
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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