Molecule

ID:105928

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₅O₄
Molecular Mass
335.35834
Exact Mass
335.15935418
Charge
0
InChI
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKey
USVMJSALORZVDV-SDBHATRESA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C
Isomeric Smiles
n1c2c(ncnc2NCC=C(C)C)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-0.43
LogD (pH = 5.5)
-0.51
Log P
-0.43
Rotatable Bonds
5
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
4.80
Polar Surface Area
125.55
Polarizability
35.20
Molar Refractivity
87.81
LOG S
-2.56
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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