Molecule

ID:114

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₉O₄S₃
Molecular Mass
525.62812
Exact Mass
525.10351326
Charge
0
InChI
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
InChIKey
QYQDKDWGWDOFFU-IUODEOHRSA-N
Canonic Smiles
CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)Cc2nc(sc2)N)C(=C(C1)CSc1n(nnn1)CCN(C)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.24
LogD (pH = 5.5)
-3.12
Log P
-3.09
Rotatable Bonds
10
H Donor
3
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
2.60
Polar Surface Area
172.46
Polarizability
50.45
Molar Refractivity
142.34
LOG S
-3.84
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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