Molecule

ID:1372

General Information
Structure
Loading...
Molecular Formula
C₁₈H₁₃ClFN₃O₂
Molecular Mass
357.7661232
Exact Mass
357.06803257
Charge
0
InChI
InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
InChIKey
XAXMYHMKTCNRRZ-UHFFFAOYSA-N
Canonic Smiles
N#CCCN1C(=O)C(O)N=C(c2c1ccc(c2)Cl)c1ccccc1F
Isomeric Smiles
Clc1cc2c(N(CCC#N)C(=O)C(O)N=C2c2c(F)cccc2)cc1
Calculated Properties
JChem
Acid pKa
10.675213
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7029908
LogD (pH = 7.4)
2.7027636
Log P
2.7029936
Molar Refractivity
90.99
Polarizability
34.213543
Polar Surface Area
76.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-4.48
Solubility (Water)
1.20e-02 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...