Molecule

ID:130662

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂O₄S
Molecular Mass
368.49092
Exact Mass
368.17697839
Charge
0
InChI
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m11./s1
InChIKey
PYHRZPFZZDCOPH-GGTCEIRZSA-N
Canonic Smiles
OS(=O)(=O)O.C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N
Isomeric Smiles
C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N.OS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.2147744
LogD (pH = 7.4)
-0.67093694
Log P
1.8042505
Molar Refractivity
43.7052
Polarizability
17.364613
Polar Surface Area
26.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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