Molecule

ID:62762

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₄O₄
Molecular Mass
308.333
Exact Mass
308.14845514
Charge
0
InChI
InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)17-7-8-18(10(9-17)11(19)20)12-15-5-4-6-16-12/h4-6,10H,7-9H2,1-3H3,(H,19,20)
InChIKey
WOROVQVSCFKCJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(CCN1c1ncccn1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(CN(C(=O)OC(C)(C)C)CC1)C(=O)O)c1ncccn1
Calculated Properties
JChem
Acid pKa
3.8474705
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.562311
LogD (pH = 7.4)
-2.045602
Log P
0.830718
Molar Refractivity
78.6773
Polarizability
29.899715
Polar Surface Area
95.86
Rotatable Bonds
4
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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