Molecule

ID:2711

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₇S₂
Molecular Mass
395.45174
Exact Mass
395.08209203
Charge
0
InChI
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1
InChIKey
UFLVUEXXBDLOEJ-NBHIPWOASA-N
Canonic Smiles
O=C(N[C@@H]1[C@@H](S)N(C1=O)[C@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)N
Isomeric Smiles
C[S@](=O)C[C@H](N1[C@H](S)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)C1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8473375
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-7.4541755
LogD (pH = 7.4)
-8.738934
Log P
-5.4874263
Molar Refractivity
90.0033
Polarizability
35.905643
Polar Surface Area
167.1
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.54
LOG S
-2.39
Solubility (Water)
1.63e+00 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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