Molecule

ID:106024

General Information
Structure
MolImage
Molecular Formula
C₄₉H₅₆ClN₉O₇
Molecular Mass
918.47804
Exact Mass
917.39912286
Charge
0
InChI
InChI=1S/C49H55N9O7.ClH/c1-65-42-30-36(29-35-21-11-12-22-37(35)42)54-47(63)41-24-14-26-58(41)48(64)40(28-33-17-7-3-8-18-33)57-46(62)39(27-32-15-5-2-6-16-32)55-43(59)31-53-45(61)38(23-13-25-52-49(50)51)56-44(60)34-19-9-4-10-20-34;/h2-12,15-22,29-30,38-41H,13-14,23-28,31H2,1H3,(H,53,61)(H,54,63)(H,55,59)(H,56,60)(H,57,62)(H4,50,51,52);1H
InChIKey
LTGJIVHMTLXCAK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(NC(=O)c2ccccc2)CCCNC(=N)N)Cc2ccccc2)cc2c1cccc2.Cl
Isomeric Smiles
Cl.COc1cc(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)c2ccccc2)cc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.583362
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
0.90526396
LogD (pH = 7.4)
0.9105469
Log P
2.8361375
Molar Refractivity
256.8509
Polarizability
95.26267
Polar Surface Area
236.94
Rotatable Bonds
20
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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