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Chemical ID: 6800157
Chemical ID:
6800157
Name [?]:
None
SMILES [?]:
CCOC(=O)c1ccc2c(c1)NC(=O)c3ccccc3S2
InChi [?]:
InChI=1/C16H13NO3S/c1-2-20-16(19)10-7-8-14-12(9-10)17-15(18)11-5-3-4-6-13(11)21-14/h3-9H,2H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,16,19,7,8,11,6,15,10,20,9,13,4,12,14,5,3,21/rA:21nCCOCOCCCCCCNCOCCCCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s9s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3S |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68695 |
Area: | 479.98 |
Solvation: | -2.31256 |
Coulombic: | -43.2666 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 299.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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