Molecule

ID:6068

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅N₂O₃S₂+
Molecular Mass
381.5327
Exact Mass
381.13065967
Charge
1
InChI
InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1
InChIKey
QYUQBTDVKOREGR-AWEZNQCLSA-O
Canonic Smiles
N[C@H](C(=O)O)CSSCC1=C(c2ccccc2)C([N+](=O)C1(C)C)(C)C
Isomeric Smiles
O=C([C@@H](N)CSSCC1=C(C([N+](=O)C1(C)C)(C)C)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
1.7691165
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3654193
LogD (pH = 7.4)
0.3562957
Log P
0.36535552
Molar Refractivity
104.954
Polarizability
41.13825
Polar Surface Area
83.4
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-5.32
Solubility (Water)
2.01e-03 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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