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Chemical ID: 5647647
Chemical ID:
5647647
Name [?]:
N-(2-hydroxy-4-methyl-phenyl)-4-oxo-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)O)NC(=O)c2ccc3c(c2)NC(=O)CS3
InChi [?]:
InChI=1/C16H14N2O3S/c1-9-2-4-11(13(19)6-9)18-16(21)10-3-5-14-12(7-10)17-15(20)8-22-14/h2-7,19H,8H2,1H3,(H,17,20)(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,3,13,4,14,7,17,21,2,12,5,16,6,15,19,10,18,9,8,20,11,22/rA:22nCCCCCCCONCOCCCCCCNCOCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;d19;s19;s15s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13217 |
Area: | 500.481 |
Solvation: | -3.37984 |
Coulombic: | -58.5992 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.36 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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