Molecule

ID:104591

General Information
Structure
MolImage
Molecular Formula
C₄₈H₅₀ClN₅O₃
Molecular Mass
780.3953
Exact Mass
779.36021817
Charge
0
InChI
InChI=1S/C48H49N5O3.ClH/c1-7-51(8-2)31-21-24-38-42(27-31)55-43-28-32(52(9-3)10-4)22-25-39(43)46(38)35-18-14-16-20-37(35)48(54)50-41-30-45-47(36-19-15-13-17-34(36)41)49-40-26-23-33(29-44(40)56-45)53(11-5)12-6;/h13-29H,7-12,30H2,1-6H3;1H
InChIKey
GBYXMWRXCOWOPW-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)OC1=C(N2)c2ccccc2/C(=N/C(=O)c2ccccc2c2c3ccc(=[N+](CC)CC)cc3oc3c2ccc(c3)N(CC)CC)/C1)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2c(NC3=C(C/C(=N\C(=O)c4ccccc4c4c5ccc(=[N+](CC)CC)cc5oc5c4ccc(c5)N(CC)CC)/c4c3cccc4)O2)cc1
Calculated Properties
JChem
Acid pKa
16.114769
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
3.5334933
LogD (pH = 7.4)
3.9980822
Log P
4.0082984
Molar Refractivity
256.0455
Polarizability
86.14523
Polar Surface Area
69.41
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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