Molecule

ID:4969

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₂N₄O₂
Molecular Mass
320.2940664
Exact Mass
320.10848215
Charge
0
InChI
InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
InChIKey
BOAUWUUBSXECNL-LLVKDONJSA-N
Canonic Smiles
O=C(c1ccoc1)NCC[C@H]1N=C(N)c2c(N1)c(F)ccc2F
Isomeric Smiles
c1cc(c2c(c1F)N[C@H](N=C2N)CCNC(=O)c1ccoc1)F
Calculated Properties
JChem
Acid pKa
10.14679
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.6279355
LogD (pH = 7.4)
1.2947116
Log P
1.3165114
Molar Refractivity
80.6368
Polarizability
28.79243
Polar Surface Area
92.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-3.29
Solubility (Water)
1.64e-01 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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