Molecule

ID:33868

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₃
Molecular Mass
237.2551
Exact Mass
237.11134136
Charge
0
InChI
InChI=1S/C11H15N3O3/c1-7-9(4-13(2)12-7)6-14-5-8(11(16)17)3-10(14)15/h4,8H,3,5-6H2,1-2H3,(H,16,17)
InChIKey
NKDVMCZQTMZCSJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1CN1CC(CC1=O)C(=O)O)C
Isomeric Smiles
c1(c(nn(c1)C)C)CN1C(=O)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.030944
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2167854
LogD (pH = 7.4)
-3.859986
Log P
-0.92989874
Molar Refractivity
71.348
Polarizability
22.799671
Polar Surface Area
75.43
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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