Molecule

ID:4915

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇Cl₂FN₄O₂
Molecular Mass
459.3003832
Exact Mass
458.07125938
Charge
0
InChI
InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
InChIKey
YMUYGRBBEDYUOP-HXUWFJFHSA-N
Canonic Smiles
OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1n[nH]cc1c1cccc(c1)Cl
Isomeric Smiles
c1c(c2c(c[nH]n2)c2cccc(c2)Cl)cc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)CO)[nH]1
Calculated Properties
JChem
Acid pKa
11.538305
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
4.4768023
LogD (pH = 7.4)
4.476831
Log P
4.476862
Molar Refractivity
118.6583
Polarizability
46.89451
Polar Surface Area
93.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.66
LOG S
-5.34
Solubility (Water)
2.08e-03 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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