Molecule

ID:103974

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₅O₄
Molecular Mass
349.38492
Exact Mass
349.17500424
Charge
0
InChI
InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
InChIKey
SZBULDQSDUXAPJ-XNIJJKJLSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCCC1
Isomeric Smiles
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1ncnc2NC1CCCCC1
Calculated Properties
JChem
Acid pKa
12.45399
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.07666293
LogD (pH = 7.4)
0.00879816
Log P
0.010010742
Molar Refractivity
89.7032
Polarizability
34.77832
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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