Molecule

ID:131821

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅O₆
Molecular Mass
401.37336
Exact Mass
401.13353335
Charge
0
InChI
InChI=1S/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)
InChIKey
YDVLBCYELIMFHS-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC(=O)c1ccc(cc1)OC
Isomeric Smiles
COc1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
Calculated Properties
JChem
Acid pKa
8.731558
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-0.3284704
LogD (pH = 7.4)
-0.34663817
Log P
-0.32782438
Molar Refractivity
100.4919
Polarizability
38.51046
Polar Surface Area
151.85
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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