Molecule

ID:2656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FN₅O₃
Molecular Mass
269.2323832
Exact Mass
269.09241749
Charge
0
InChI
InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6-/m1/s1
InChIKey
ZWPYUXAXLRFWQC-NGJCXOISSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1nc(F)nc2N
Isomeric Smiles
Nc1nc(F)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
Calculated Properties
JChem
Acid pKa
13.886663
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.62968487
LogD (pH = 7.4)
-0.5701943
Log P
-0.5693647
Molar Refractivity
62.5485
Polarizability
23.661068
Polar Surface Area
119.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.52
LOG S
-1.47
Solubility (Water)
9.17e+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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