Molecule

ID:135510

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O₆S
Molecular Mass
310.30219857
Exact Mass
310.08755085
Charge
0
InChI
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/i3+1,8+1,12+1
InChIKey
RWSXRVCMGQZWBV-DUHRKNADSA-N
Canonic Smiles
SC[C@@H](C(=O)[15NH][13CH2][13C](=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
C(CC(=O)N[C@@H](CS)C(=O)[15NH][13CH2][13C](=O)O)[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.9366095
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-6.550201
LogD (pH = 7.4)
-8.083546
Log P
-4.884694
Molar Refractivity
69.1149
Polarizability
27.466314
Polar Surface Area
158.82
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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