Molecule

ID:122640

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₄
Molecular Mass
241.2438
Exact Mass
241.10625598
Charge
0
InChI
InChI=1S/C10H15N3O4/c1-6-7(2)13(17)5-12(6)8(10(15)16)3-4-9(11)14/h5,8H,3-4H2,1-2H3,(H2,11,14)(H,15,16)/t8-/m0/s1
InChIKey
JWUWLMPKIWTYMC-QMMMGPOBSA-N
Canonic Smiles
[O-][n+]1cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)N
Isomeric Smiles
[n+]1(cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)N)[O-]
Calculated Properties
JChem
Acid pKa
3.625904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3367186
LogD (pH = 7.4)
-3.7997758
Log P
-0.46571422
Molar Refractivity
59.8143
Polarizability
22.24303
Polar Surface Area
110.78
Rotatable Bonds
5
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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