Molecule

ID:61478

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClF₃N₄O
Molecular Mass
350.7671296
Exact Mass
350.11212356
Charge
0
InChI
InChI=1S/C14H15F3N4.ClH.H2O/c15-14(16,17)12-2-1-10-11(21-12)5-8-19-13(10)20-9-3-6-18-7-4-9;;/h1-2,5,8-9,18H,3-4,6-7H2,(H,19,20);1H;1H2
InChIKey
OCJMVEQYBFXWOI-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(n1)ccnc2NC1CCNCC1)(F)F.O.Cl
Isomeric Smiles
c1(ccc2c(n1)ccnc2NC1CCNCC1)C(F)(F)F.Cl.O
Calculated Properties
JChem
Acid pKa
19.296307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7024343
LogD (pH = 7.4)
-0.61523217
Log P
1.8879207
Molar Refractivity
74.0878
Polarizability
28.182245
Polar Surface Area
49.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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