Molecule

ID:84595

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃BrN₄OS₂
Molecular Mass
515.48892
Exact Mass
514.04966538
Charge
0
InChI
InChI=1S/C23H23BrN4OS2/c24-20-17-12-18(21(20)28(14-17)13-16-9-5-2-6-10-16)30-23-27-26-22(31-23)25-19(29)11-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2,(H,25,26,29)
InChIKey
YYNRNAJNWQWCBD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnc(s1)SC1CC2C(C1N(C2)Cc1ccccc1)Br)Cc1ccccc1
Isomeric Smiles
N1(C2C(Sc3nnc(s3)NC(=O)Cc3ccccc3)CC(C1)C2Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.347489
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8265536
LogD (pH = 7.4)
5.0885963
Log P
5.198179
Molar Refractivity
132.4053
Polarizability
50.006695
Polar Surface Area
58.12
Rotatable Bonds
7
Lipinski's Rule of Five
false
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
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References
Bioactivity
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