Molecule

ID:59946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₄O₄S
Molecular Mass
328.3873
Exact Mass
328.12052614
Charge
0
InChI
InChI=1S/C13H20N4O4S/c1-9-4-6-10(7-5-9)22(20,21)17-11(12(18)19)3-2-8-16-13(14)15/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)(H4,14,15,16)/t11-/m0/s1
InChIKey
KFNRNFXZFIRNEO-NSHDSACASA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)O)CCCNC(=N)N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.0885217
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.1934444
LogD (pH = 7.4)
-1.192457
Log P
-1.1922458
Molar Refractivity
92.1581
Polarizability
32.033882
Polar Surface Area
145.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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