Molecule

ID:136717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₅O₄
Molecular Mass
303.70226
Exact Mass
303.07343163
Charge
0
InChI
InChI=1S/C10H12ClN5O3.H2O/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14);1H2/t4-,6-,7-,10-;/m1./s1
InChIKey
XFACRIDKAAYORV-MCDZGGTQSA-N
Canonic Smiles
ClC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N.O
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CCl)O)O)N.O
Calculated Properties
JChem
Acid pKa
12.468032
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.85152686
LogD (pH = 7.4)
-0.7380379
Log P
-0.736372
Molar Refractivity
66.2466
Polarizability
25.768105
Polar Surface Area
119.31
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
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Molecule Details
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References
Bioactivity
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