Molecule

ID:45346

General Information
Structure
Molecular Formula
C₁₄H₁₅F₃N₂O₃
Molecular Mass
316.2757096
Exact Mass
316.10347701
Charge
0
InChI
InChI=1S/C14H15F3N2O3/c15-14(16,17)10-3-1-2-9(6-10)8-19-5-4-18-13(22)11(19)7-12(20)21/h1-3,6,11H,4-5,7-8H2,(H,18,22)(H,20,21)
InChIKey
YMTPGRMYKKKBTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
3.4182224
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.35433888
LogD (pH = 7.4)
-1.7018954
Log P
-0.19497134
Molar Refractivity
71.9382
Polarizability
27.003769
Polar Surface Area
69.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
0.28
LOG S
-3.06
Polar Surface Area
69.64
Rotatable Bonds
5
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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