Molecule

ID:131281

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₅O₄
Molecular Mass
361.39562
Exact Mass
361.17500424
Charge
0
InChI
InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10-,11+,13+,14+,17+/m0/s1
InChIKey
YKPCEENRZZBDMC-XSMNFLGNSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1C[C@@H]2C[C@H]1CC2
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N[C@H]1C[C@H]2CC[C@@H]1C2
Calculated Properties
JChem
Acid pKa
12.453983
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.33264688
LogD (pH = 7.4)
-0.24749959
Log P
-0.2462919
Molar Refractivity
92.3202
Polarizability
35.8946
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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