Molecule

ID:460

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₆S
Molecular Mass
378.39962
Exact Mass
378.08855731
Charge
0
InChI
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
InChIKey
FPPNZSSZRUTDAP-UWFZAAFLSA-N
Canonic Smiles
O=C(C(c1ccccc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)C(c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1068087
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.1951313
LogD (pH = 7.4)
-5.9115877
Log P
0.81535685
Molar Refractivity
90.8195
Polarizability
35.8031
Polar Surface Area
124.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.13
LOG S
-2.99
Solubility (Water)
3.90e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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