Molecule

ID:2710

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O₉S
Molecular Mass
355.32168
Exact Mass
355.06855014
Charge
0
InChI
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6+/m0/s1
InChIKey
QGWRMTHFAZVWAM-NTSWFWBYSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CS(=O)(=O)O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-0.90143365
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-10.67227
LogD (pH = 7.4)
-11.994837
Log P
-4.9880977
Molar Refractivity
71.3263
Polarizability
29.337511
Polar Surface Area
213.19
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.98
LOG S
-2.07
Solubility (Water)
3.00e+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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