Molecule

ID:5446

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₄OS
Molecular Mass
362.44812
Exact Mass
362.12013222
Charge
0
InChI
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKey
TWYNGDRSMHRPSY-MRXNPFEDSA-N
Canonic Smiles
NC[C@H](c1ccccc1)NC(=O)c1ccc(s1)c1ccnc2c1cc[nH]2
Isomeric Smiles
C([C@H](c1ccccc1)NC(=O)c1ccc(c2ccnc3c2cc[nH]3)s1)N
Calculated Properties
JChem
Acid pKa
13.790922
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.013134739
LogD (pH = 7.4)
1.4931307
Log P
2.840183
Molar Refractivity
102.9581
Polarizability
41.258026
Polar Surface Area
83.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-5.05
Solubility (Water)
3.25e-03 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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