Molecule

ID:14199

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₃
Molecular Mass
225.2444
Exact Mass
225.11134136
Charge
0
InChI
InChI=1S/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)
InChIKey
WQCGNDJXYQJJSZ-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)NCCCn1cncc1
Isomeric Smiles
n1(CCCNC(=O)CCC(=O)O)ccnc1
Calculated Properties
JChem
Acid pKa
4.234625
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8337027
LogD (pH = 7.4)
-2.529056
Log P
-1.8870412
Molar Refractivity
57.0618
Polarizability
21.843153
Polar Surface Area
84.22
Rotatable Bonds
7
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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