Molecule

ID:23942

General Information
Structure
Molecular Formula
C₂₄H₂₆N₄O₄S₂
Molecular Mass
498.61764
Exact Mass
498.13954733
Charge
0
InChI
InChI=1S/2C11H12N2S.C2H2O4/c2*1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9;3-1(4)2(5)6/h2*1-2,4,6,9,12H,3,5,7H2;(H,3,4)(H,5,6)
InChIKey
YUDPWRRKRDJCSE-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1nc2c(s1)cccc2.C1CNC(C1)c1nc2c(s1)cccc2.OC(=O)C(=O)O
Isomeric Smiles
c1(C2CCCN2)nc2c(s1)cccc2.C(=O)(O)C(=O)O.c1(C2CCCN2)nc2c(s1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7427924
LogD (pH = 7.4)
0.59570765
Log P
2.3627408
Molar Refractivity
56.99
Polarizability
23.807055
Polar Surface Area
24.92
Rotatable Bonds
3
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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