Molecule

ID:133959

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₅O₅
Molecular Mass
387.38984
Exact Mass
387.1542688
Charge
0
InChI
InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)
InChIKey
KRUUBWXADMDQSI-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C(C1O)O)O)n1cnc2c1ncnc2NCc1ccccc1
Isomeric Smiles
c1ccc(cc1)CNc1c2c(ncn1)n(cn2)C1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.357906
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-0.7803244
LogD (pH = 7.4)
-0.69631255
Log P
-0.6951216
Molar Refractivity
99.2641
Polarizability
38.351044
Polar Surface Area
145.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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