Molecule

ID:134394

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₇FN₄O
Molecular Mass
442.5278832
Exact Mass
442.21688972
Charge
0
InChI
InChI=1S/C27H27FN4O/c1-19-24(26(33)32-18-14-29-27(32)30-19)13-17-31-15-11-22(12-16-31)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,14,18H,11-13,15-17H2,1H3,(H,29,30)
InChIKey
AYKNTNIBYFCKIM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/C(=C/1\CCN(CC1)CCc1c(C)nc2n(c1=O)cc[nH]2)/c1ccccc1
Isomeric Smiles
Cc1c(c(=O)n2cc[nH]c2n1)CCN1CC/C(=C(/c2ccccc2)\c2ccc(cc2)F)/CC1
Calculated Properties
JChem
Acid pKa
12.203921
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6968848
LogD (pH = 7.4)
3.4663887
Log P
4.185601
Molar Refractivity
139.6668
Polarizability
48.948963
Polar Surface Area
47.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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