Molecule

ID:87876

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₅O₅
Molecular Mass
319.70166
Exact Mass
319.06834625
Charge
0
InChI
InChI=1S/C10H12ClN5O4.H2O/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t3-,5-,6-,9-;/m0./s1
InChIKey
CSVJEVDOHIWPDO-WSEYOFOESA-N
Canonic Smiles
OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1nc(Cl)nc2N.O
Isomeric Smiles
n1(c2c(c(nc(n2)Cl)N)nc1)[C@H]1O[C@@H](CO)[C@@H]([C@@H]1O)O.O
Calculated Properties
JChem
Acid pKa
12.454001
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.2376329
LogD (pH = 7.4)
-1.1831709
Log P
-1.1824136
Molar Refractivity
68.6942
Polarizability
26.629189
Polar Surface Area
139.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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