Molecule

ID:4156

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃F₂N₇O
Molecular Mass
439.4611264
Exact Mass
439.19321483
Charge
0
InChI
InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1
InChIKey
VYJOAYZRCNHDNG-GOSISDBHSA-N
Canonic Smiles
FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F
Isomeric Smiles
C1CN[C@H](CC1)C(F)(F)CNc1c2c(ccn1)oc(n2)Cc1ccccc1n1ncnc1
Calculated Properties
JChem
Acid pKa
14.354414
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.2098737
LogD (pH = 7.4)
2.6096087
Log P
2.7725046
Molar Refractivity
116.9765
Polarizability
44.717953
Polar Surface Area
93.69
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-3.63
Solubility (Water)
1.03e-01 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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