Molecule

ID:105071

General Information
Structure
MolImage
Molecular Formula
C₅₄H₅₆N₆O₁₃
Molecular Mass
997.05484
Exact Mass
996.39053588
Charge
0
InChI
InChI=1S/C54H56N6O13/c55-43(25-31-1-13-37(61)14-2-31)49(67)56-44(26-32-3-15-38(62)16-4-32)50(68)57-45(27-33-5-17-39(63)18-6-33)51(69)58-46(28-34-7-19-40(64)20-8-34)52(70)59-47(29-35-9-21-41(65)22-10-35)53(71)60-48(54(72)73)30-36-11-23-42(66)24-12-36/h1-24,43-48,61-66H,25-30,55H2,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,72,73)
InChIKey
JUUZKZKBBSFAAT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
Isomeric Smiles
NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.349365
H Acceptors
14
H Donor
13
LogD (pH = 5.5)
2.590786
LogD (pH = 7.4)
2.4210417
Log P
2.5868528
Molar Refractivity
266.5837
Polarizability
103.22101
Polar Surface Area
330.2
Rotatable Bonds
23
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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