Molecule

ID:102185

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄O₅
Molecular Mass
334.32722
Exact Mass
334.1277197
Charge
0
InChI
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
InChIKey
NWIBSHFKIJFRCO-UHFFFAOYSA-N
Canonic Smiles
COC12C3NC3CN2C2=C(C1COC(=O)N)C(=O)C(=C(C2=O)C)N
Isomeric Smiles
COC12C(COC(=O)N)C3=C(N1CC1NC21)C(=O)C(=C(N)C3=O)C
Calculated Properties
JChem
Acid pKa
-0.3018127
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.9682753
LogD (pH = 7.4)
-3.2154355
Log P
-2.9575114
Molar Refractivity
83.2689
Polarizability
31.659235
Polar Surface Area
146.89
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
No Data Available
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Molecule Details
References
Bioactivity
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