Molecule

ID:85571

General Information
Structure
Molecular Formula
C₁₈H₁₉BrN₄O₄S
Molecular Mass
467.33686
Exact Mass
466.03103811
Charge
0
InChI
InChI=1S/C18H19BrN4O4S/c1-27-16-8-4-14(5-9-16)20-18(28)22(10-11-24)21-17(12-19)13-2-6-15(7-3-13)23(25)26/h2-9,24H,10-12H2,1H3,(H,20,28)
InChIKey
INUQHSPYCZHUQQ-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=S)Nc1ccc(cc1)OC)/N=C(/c1ccc(cc1)[N+](=O)[O-])\CBr
Isomeric Smiles
[N+](=O)(c1ccc(cc1)/C(=N/N(C(=S)Nc1ccc(cc1)OC)CCO)/CBr)[O-]
Calculated Properties
JChem
Acid pKa
9.329609
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.7903342
LogD (pH = 7.4)
3.785577
Log P
3.7904
Molar Refractivity
117.2201
Polarizability
43.282333
Polar Surface Area
102.91
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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