Molecule

ID:4023

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FN₅O₄
Molecular Mass
285.2317832
Exact Mass
285.08733211
Charge
0
InChI
InChI=1S/C10H12FN5O4/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)/t3-,5-,6+,9+/m0/s1
InChIKey
HBUBKKRHXORPQB-BZKDHIKHSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc(F)nc2N
Isomeric Smiles
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.4539995
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.5274253
LogD (pH = 7.4)
-1.4707928
Log P
-1.4700028
Molar Refractivity
64.0592
Polarizability
24.368654
Polar Surface Area
139.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.62
LOG S
-1.37
Solubility (Water)
1.21e+01 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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