Molecule

ID:1741

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₅S
Molecular Mass
263.27092
Exact Mass
263.05759153
Charge
0
InChI
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5-,6+/m0/s1
InChIKey
BKLXHXYNMPKLBR-ZXEDONINSA-N
Canonic Smiles
OC(=O)[C@H](CS[C@@H]1NOC(=C1)[C@H](C(=O)O)N)N
Isomeric Smiles
N[C@@H](CS[C@@H]1NOC(=C1)[C@@H](N)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0228859
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.30095
LogD (pH = 7.4)
-6.3712344
Log P
-6.3017154
Molar Refractivity
70.272
Polarizability
24.048326
Polar Surface Area
147.9
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-4.08
LOG S
-1.37
Solubility (Water)
1.12e+01 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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