Molecule

ID:4534

General Information
Structure
Molecular Formula
C₂₁H₂₂F₂N₆O
Molecular Mass
412.4357864
Exact Mass
412.18231579
Charge
0
InChI
InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChIKey
QCFIRACCCDFXIP-UHFFFAOYSA-N
Canonic Smiles
CCN1c2c(F)ccc(c2C(=NC21CCN(CC2)C(=O)C1=CN=C(CC1)C#N)N)F
Isomeric Smiles
C(N1C2(N=C(c3c(ccc(c13)F)F)N)CCN(CC2)C(=O)C1=CN=C(CC1)C#N)C
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.3727863
LogD (pH = 7.4)
2.7324715
Log P
2.7397037
Molar Refractivity
108.7911
Polarizability
39.735714
Polar Surface Area
98.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-3.75
Solubility (Water)
7.33e-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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