Molecule

ID:106296

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀F₃N₉O₄
Molecular Mass
541.5267096
Exact Mass
541.23728515
Charge
0
InChI
InChI=1S/C22H30F3N9O4/c23-22(24,25)13-10-17(35)38-16-9-11(5-6-12(13)16)33-19(37)15(4-2-8-32-21(29)30)34-18(36)14(26)3-1-7-31-20(27)28/h5-6,9-10,14-15H,1-4,7-8,26H2,(H,33,37)(H,34,36)(H4,27,28,31)(H4,29,30,32)/t14-,15-/m0/s1
InChIKey
CLZUQSCLZFVWAX-GJZGRUSLSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@H](CCCNC(=N)N)N
Isomeric Smiles
N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.419873
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
-8.0349865
LogD (pH = 7.4)
-6.351943
Log P
-1.6078002
Molar Refractivity
153.6287
Polarizability
49.052208
Polar Surface Area
234.32
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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