Molecule
ID:122545
General Information
Molecular Formula
C₁₈H₂₄ClN₃O₃S
Molecular Mass
397.91946
Exact Mass
397.12269032
Charge
0
InChI
InChI=1S/C18H24ClN3O3S/c1-18(2,3)25-16(23)20-10-5-4-9-15-21-22-17(24-15)26-12-13-7-6-8-14(19)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,23)
InChIKey
IZACBLODPWYABP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCCCc1nnc(o1)SCc1cccc(c1)Cl
Isomeric Smiles
o1c(nnc1CCCCNC(=O)OC(C)(C)C)SCc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
14.856175
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1531672
LogD (pH = 7.4)
4.1531672
Log P
4.1531672
Molar Refractivity
105.4112
Polarizability
40.270847
Polar Surface Area
77.25
Rotatable Bonds
10
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
No Data Available
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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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