Molecule

ID:3168

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉FN₄O₂
Molecular Mass
342.3674632
Exact Mass
342.14920409
Charge
0
InChI
InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
InChIKey
NSUDDASMRZSVON-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1[O-])c1[nH]c2c(n1)cc(c(c2)F)C(=[NH2+])N)C
Isomeric Smiles
c1(c(F)cc2c(c1)nc([nH]2)c1cccc(c1[O-])OCC(C)C)C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.2924385
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.76396877
LogD (pH = 7.4)
1.8895652
Log P
2.8004363
Molar Refractivity
125.4976
Polarizability
36.910988
Polar Surface Area
112.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-4.78
Solubility (Water)
6.57e-03 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation