Molecule

ID:105615

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₆ClN₅O₅
Molecular Mass
558.06894
Exact Mass
557.24049696
Charge
0
InChI
InChI=1S/C28H35N5O5.ClH/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35;/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36);1H
InChIKey
ARSDMYCQCLQDBN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1ccccc1)N.Cl
Isomeric Smiles
Cl.NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N
Calculated Properties
JChem
Acid pKa
9.510704
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.6068578
LogD (pH = 7.4)
0.06267237
Log P
0.41964737
Molar Refractivity
140.8088
Polarizability
54.922455
Polar Surface Area
159.06
Rotatable Bonds
9
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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