Molecule

ID:2170

General Information
Structure
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Molecular Formula
C₃₅H₃₆FN₃O₉
Molecular Mass
661.6734432
Exact Mass
661.24355797
Charge
0
InChI
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m1/s1
InChIKey
RLLAUERCSKPFGD-FQLXRVMXSA-N
Canonic Smiles
COC(=O)c1cc(ccc1C(C(=O)O)(C(=O)O)F)C[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
Isomeric Smiles
COC(=O)c1cc(C[C@@H](NC(=O)C)C(=O)N[C@@H]2CCCCN(Cc3ccc(cc3)c3ccccc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2473366
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.24565074
LogD (pH = 7.4)
-2.4655912
Log P
3.5410872
Molar Refractivity
169.7938
Polarizability
66.59256
Polar Surface Area
179.41
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.94
LOG S
-6.08
Solubility (Water)
5.55e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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