Molecule

ID:1816

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₅N₃O₈S
Molecular Mass
645.722
Exact Mass
645.2144861
Charge
0
InChI
InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m1/s1
InChIKey
WABCRPSWXFHXDH-QLWXXVCSSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)N[C@@H](CCS(=O)(=O)Oc1ccc(cc1)[N+](=O)[O-])CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
[O-][N+](=O)c1ccc(OS(=O)(=O)CC[C@@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
13.107005
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
6.230583
LogD (pH = 7.4)
6.230582
Log P
6.230583
Molar Refractivity
172.2903
Polarizability
67.35642
Polar Surface Area
156.62
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.61
LOG S
-6.74
Solubility (Water)
1.18e-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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