Molecule

ID:103992

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₆O₄
Molecular Mass
358.35192
Exact Mass
358.13895309
Charge
0
InChI
InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1
InChIKey
SCNILGOVBBRMBK-SDBHATRESA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Nc1ccccc1)nc2N
Isomeric Smiles
Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.420938
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
0.025738517
LogD (pH = 7.4)
0.027718443
Log P
0.027747925
Molar Refractivity
91.6278
Polarizability
35.182934
Polar Surface Area
151.57
Rotatable Bonds
4
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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