Molecule
ID:37737
General Information
Molecular Formula
C₁₇H₁₈N₄O₄S
Molecular Mass
374.41422
Exact Mass
374.10487608
Charge
0
InChI
InChI=1S/C17H18N4O4S/c1-10-4-6-12(7-5-10)18-13(22)14-19-20-15(26-14)16(23)21-8-2-3-11(9-21)17(24)25/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)
InChIKey
CGPQJYDKNPAQEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2938943
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.5529879
LogD (pH = 7.4)
-1.7947261
Log P
1.6356984
Molar Refractivity
98.018
Polarizability
35.49132
Polar Surface Area
112.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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