Molecule

ID:73229

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₂ClN₃O₆
Molecular Mass
542.02318
Exact Mass
541.19796344
Charge
0
InChI
InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
InChIKey
KILKDKRQBYMKQX-MIPPOABVSA-N
Canonic Smiles
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C.Cl
Isomeric Smiles
c1([C@H]2C(=C(NC(=C2C(=O)OC)C)C)C(=O)O[C@@H]2CCCN(C2)Cc2ccccc2)cc(ccc1)[N+](=O)[O-].Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1523023
LogD (pH = 7.4)
3.1822286
Log P
4.0241766
Molar Refractivity
142.0076
Polarizability
53.505726
Polar Surface Area
113.69
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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