Molecule

ID:1829

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₅O₄
Molecular Mass
281.2679
Exact Mass
281.11240399
Charge
0
InChI
InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9+,10-/m0/s1
InChIKey
JRRNRCMIBCSOIH-CPXCQARFSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1[nH]nc2c1ncnc2NC
Isomeric Smiles
CNc1ncnc2c([nH]nc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.575447
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-2.5415027
LogD (pH = 7.4)
-2.541496
Log P
-2.541493
Molar Refractivity
69.0079
Polarizability
26.690424
Polar Surface Area
133.51
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.97
LOG S
-1.66
Solubility (Water)
6.09e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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