Molecule

ID:2856

General Information
Structure
MolImage
Molecular Formula
C₃₃H₃₃N₃O₇S₂
Molecular Mass
647.76102
Exact Mass
647.17599241
Charge
0
InChI
InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m1/s1
InChIKey
LUBOPDUYHWABFG-MUUNZHRXSA-N
Canonic Smiles
OC(=O)[C@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2cccc3c2cccc3N(C)C)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8892236
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
3.4286563
LogD (pH = 7.4)
2.4512432
Log P
3.7182055
Molar Refractivity
174.9501
Polarizability
70.27425
Polar Surface Area
133.32
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.83
LOG S
-5.81
Solubility (Water)
9.95e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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