Molecule

ID:71441

General Information
Structure
Molecular Formula
C₁₁H₁₇N₃O₂
Molecular Mass
223.27158
Exact Mass
223.1320768
Charge
0
InChI
InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-6-4-5-8-9(14)7-12-13-8/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey
VUEOIIWQDOZFFL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCc2c1c[nH]n2)OC(C)(C)C
Isomeric Smiles
N1(c2c(n[nH]c2)CCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.504288
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4108162
LogD (pH = 7.4)
1.4108297
Log P
1.4108301
Molar Refractivity
60.6403
Polarizability
23.05663
Polar Surface Area
58.22
Rotatable Bonds
2
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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