Molecule

ID:4699

General Information
Structure
Molecular Formula
C₁₆H₁₄ClF₂IN₂O₄
Molecular Mass
498.6476364
Exact Mass
497.96548906
Charge
0
InChI
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey
FCADPEDUULETPK-SECBINFHSA-N
Canonic Smiles
OC[C@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1Cl)I)F)F)O
Isomeric Smiles
c1(ccc(cc1Cl)I)Nc1c(ccc(c1F)F)C(=O)NOC[C@@H](CO)O
Calculated Properties
JChem
Acid pKa
11.972611
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
4.436547
LogD (pH = 7.4)
4.436537
Log P
4.436547
Molar Refractivity
100.7244
Polarizability
38.2428
Polar Surface Area
90.82
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-4.69
Solubility (Water)
1.03e-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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