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Chemical ID: 5114166
Chemical ID:
5114166
Name [?]:
4-hydroxy-3-[7-(4-hydroxy-3-methoxy-phenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-pyran-2-one
SMILES [?]:
Cc1cc(c(c(=O)o1)C2=NCCSC(C2)c3ccc(c(c3)OC)O)O
InChi [?]:
InChI=1/C18H19NO5S/c1-10-7-14(21)17(18(22)24-10)12-9-16(25-6-5-19-12)11-3-4-13(20)15(8-11)23-2/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,17,18,11,12,3,21,15,2,16,9,19,4,20,14,5,6,10,24,25,7,22,8,13/rA:25cCCCCCCOOCNCCSCCCCCCCCOCOO/rB:s1;d2;s3;d4;s5;d6;s2s6;s5;d9;s10;s11;s12;s13;s9s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.4935 |
Area: | 548.437 |
Solvation: | -6.21742 |
Coulombic: | -62.8959 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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