Molecule

ID:108481

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₅
Molecular Mass
258.23126
Exact Mass
258.09641957
Charge
0
InChI
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)13(2-12-7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9?/m0/s1
InChIKey
LGCWEVVMUUZXHY-DSKATIKOSA-N
Canonic Smiles
OC[C@@H]1OC([C@H]([C@H]1O)O)n1cnc(c1C(=O)N)N
Isomeric Smiles
O=C(N)c1c(ncn1C1O[C@H]([C@H](O)[C@@H]1O)CO)N
Calculated Properties
JChem
Acid pKa
12.454548
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.5950124
LogD (pH = 7.4)
-2.5200682
Log P
-2.5190024
Molar Refractivity
59.5789
Polarizability
22.4633
Polar Surface Area
156.85
Rotatable Bonds
3
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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