Molecule
ID:134121
General Information
Molecular Formula
C₄₀H₃₆F₆N₄O₅
Molecular Mass
766.7280592
Exact Mass
766.25898959
Charge
0
InChI
InChI=1S/C34H28N4.2C3H3F3O2.H2O/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31;2*4-3(5,6)1-2(7)8;/h1-20H,21-24H2;2*1H2,(H,7,8);1H2/b35-31+,36-32+;;;
InChIKey
YROHEYZVNZITJN-DDVHGCDCSA-N
Canonic Smiles
c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1.[O-]C(=O)CC(F)(F)F.[O-]C(=O)CC(F)(F)F.O
Isomeric Smiles
c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3c2cccc3)NCc2ccc(cc2)CN1.C(C(=O)[O-])C(F)(F)F.C(C(=O)[O-])C(F)(F)F.O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4408772
LogD (pH = 7.4)
-2.4408772
Log P
-2.4408772
Molar Refractivity
159.4904
Polarizability
61.78757
Polar Surface Area
31.82
Rotatable Bonds
4
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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