Molecule

ID:103972

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₅O₄
Molecular Mass
335.35834
Exact Mass
335.15935418
Charge
0
InChI
InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
InChIKey
SQMWSBKSHWARHU-SDBHATRESA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
Isomeric Smiles
n1c2c(ncnc2NC2CCCC2)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
12.45399
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.5212316
LogD (pH = 7.4)
-0.4357705
Log P
-0.4345579
Molar Refractivity
85.1022
Polarizability
32.950607
Polar Surface Area
125.55
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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