Molecule

ID:5387

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃F₂N₅O₂
Molecular Mass
415.4364264
Exact Mass
415.18198144
Charge
0
InChI
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKey
ZVSBKYYVBCKDBO-HNNXBMFYSA-N
Canonic Smiles
O[C@@H](CN(C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F
Isomeric Smiles
c1c(ccc(c1)OC[C@H](CN(C)C)O)Nc1cc(ncn1)Nc1c(cccc1F)F
Calculated Properties
JChem
Acid pKa
11.326036
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.49967256
LogD (pH = 7.4)
2.3156567
Log P
3.6345444
Molar Refractivity
111.1993
Polarizability
41.399933
Polar Surface Area
82.54
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-4.06
Solubility (Water)
3.61e-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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