Molecule

ID:5512

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₄O₃S
Molecular Mass
368.40964
Exact Mass
368.09431139
Charge
0
InChI
InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)
InChIKey
SMSIXMLQOONOQQ-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2c1ccccc1
Isomeric Smiles
c1ccccc1c1cnc2CN(CCn12)C(=O)c1sc(cc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.931705
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.107752
LogD (pH = 7.4)
1.4425045
Log P
1.4625647
Molar Refractivity
97.2826
Polarizability
37.46798
Polar Surface Area
87.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.72
LOG S
-3.03
Solubility (Water)
3.46e-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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