Molecule

ID:133957

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₅O₇S
Molecular Mass
481.52268
Exact Mass
481.16311923
Charge
0
InChI
InChI=1S/C13H19N5O4.C7H8O3S/c14-11(7-4-8-16-13(15)17-18(20)21)12(19)22-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,11H,4,7-9,14H2,(H3,15,16,17);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
DUIFZPVSNBDNLZ-MERQFXBCSA-N
Canonic Smiles
N[C@H](C(=O)OCc1ccccc1)CCCNC(=N)N[N+](=O)[O-].Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
10.024231
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.3945733
LogD (pH = 7.4)
0.6046435
Log P
0.79668355
Molar Refractivity
90.2911
Polarizability
30.411842
Polar Surface Area
146.05
Rotatable Bonds
10
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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