Molecule

ID:2377

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₃F₆N₃O₆P₂
Molecular Mass
685.4473612
Exact Mass
685.09662805
Charge
0
InChI
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
InChIKey
BTAGTGWPDROBMG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1F)C(n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
Isomeric Smiles
OP(=O)(O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(n2nnc3c2cccc3)c2ccc(F)c(F)c2)cc1
Calculated Properties
JChem
Acid pKa
-0.0068883393
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
1.2101789
LogD (pH = 7.4)
0.325812
Log P
5.118176
Molar Refractivity
166.0583
Polarizability
58.55443
Polar Surface Area
145.77
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.64
LOG S
-4.53
Solubility (Water)
2.02e-02 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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