Molecule

ID:34265

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈FN₅O
Molecular Mass
327.3561232
Exact Mass
327.14953844
Charge
0
InChI
InChI=1S/C17H18FN5O/c1-10-8-14(20-11(2)16(10)24-3)9-23-17(19)15(21-22-23)12-4-6-13(18)7-5-12/h4-8H,9,19H2,1-3H3
InChIKey
RODMJHLVEAYLSZ-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cc(nc1C)Cn1nnc(c1N)c1ccc(cc1)F
Isomeric Smiles
n1(c(c(nn1)c1ccc(cc1)F)N)Cc1nc(c(c(c1)C)OC)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.984636
LogD (pH = 7.4)
2.5177553
Log P
2.5317657
Molar Refractivity
100.2821
Polarizability
34.503296
Polar Surface Area
78.85
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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