Molecule

ID:70459

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₅O₄
Molecular Mass
301.68638
Exact Mass
301.05778157
Charge
0
InChI
InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)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)/t3-,5-,6-,9-/m1/s1
InChIKey
TXWHPSZYRUHEGT-UUOKFMHZSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2Cl
Isomeric Smiles
O1[C@H]([C@@H]([C@@H]([C@H]1CO)O)O)n1cnc2c1nc(nc2Cl)N
Calculated Properties
JChem
Acid pKa
12.453938
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.1824207
LogD (pH = 7.4)
-1.1824174
Log P
-1.1824136
Molar Refractivity
68.6942
Polarizability
26.59567
Polar Surface Area
139.54
Rotatable Bonds
2
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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