Molecule

ID:67725

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄
Molecular Mass
267.28108
Exact Mass
267.12190604
Charge
0
InChI
InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-7-8(6-15)13-14-9(7)10(16)17/h4-6H2,1-3H3,(H,13,14)(H,16,17)
InChIKey
IHDFHXCBQLIARA-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)[nH]nc2C(=O)O)OC(C)(C)C
Isomeric Smiles
C1c2c(CCN1C(=O)OC(C)(C)C)c(n[nH]2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1472924
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2051605
LogD (pH = 7.4)
-2.3320901
Log P
1.1222945
Molar Refractivity
68.0598
Polarizability
25.50664
Polar Surface Area
95.52
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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