Molecule

ID:5653

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₅FN₄O₂
Molecular Mass
420.4793032
Exact Mass
420.19615428
Charge
0
InChI
InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-
InChIKey
ACGBFWCBVIXTPZ-OQIWPSSASA-N
Canonic Smiles
CO[C@@H]1CC[C@H](CC1)C(=O)Nc1nccc(c1)c1ccnc(c1)Nc1ccc(cc1)F
Isomeric Smiles
c1(c2cc(NC(=O)[C@H]3CC[C@@H](CC3)OC)ncc2)cc(Nc2ccc(cc2)F)ncc1
Calculated Properties
JChem
Acid pKa
12.002481
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.3885956
LogD (pH = 7.4)
4.5615582
Log P
4.5642896
Molar Refractivity
118.6959
Polarizability
45.751457
Polar Surface Area
76.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.4
LOG S
-5.1
Solubility (Water)
3.34e-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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