Molecule
ID:106589
General Information
Molecular Formula
C₃₄H₃₆F₃N₇O₇
Molecular Mass
711.6875496
Exact Mass
711.26283119
Charge
0
InChI
InChI=1S/C32H35N7O5.C2HF3O2/c1-17(33)31(42)38-13-5-9-24(38)29(40)35-19-11-12-22-26(15-19)44-27-16-23(20-7-3-4-8-21(20)28(27)36-22)37-30(41)25-10-6-14-39(25)32(43)18(2)34;3-2(4,5)1(6)7/h3-4,7-8,11-12,15-18,24-25H,5-6,9-10,13-14,33-34H2,1-2H3,(H-,35,37,40,41);(H,6,7)/t17-,18-,24-,25-;/m0./s1
InChIKey
RLWITUOXIYECSW-QSMYWPEOSA-N
Canonic Smiles
[O-]C(=O)C(F)(F)F.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)[o+]c1c(n2)c2ccccc2c(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)N
Isomeric Smiles
[O-]C(=O)C(F)(F)F.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc3c(cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)c4c3cccc4)[o+]c2c1
Calculated Properties
JChem
Acid pKa
11.762511
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.1051278
LogD (pH = 7.4)
0.27396178
Log P
1.7957804
Molar Refractivity
165.5695
Polarizability
66.39044
Polar Surface Area
176.89
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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