Molecule

ID:2587

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₄O
Molecular Mass
270.2617432
Exact Mass
270.09168921
Charge
0
InChI
InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
InChIKey
JOGOACSSLJEREC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cc(F)ccc1[O-])C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
8.398023
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.31713074
LogD (pH = 7.4)
0.7401659
Log P
1.6436809
Molar Refractivity
105.2902
Polarizability
28.86742
Polar Surface Area
103.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.47
LOG S
-3.91
Solubility (Water)
4.02e-02 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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