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Chemical ID: 6457888
Chemical ID:
6457888
Name [?]:
None
SMILES [?]:
CCc1ccc2c(c1)C3C(CCO3)C(N2)c4cccs4
InChi [?]:
InChI=1/C17H19NOS/c1-2-11-5-6-14-13(10-11)17-12(7-8-19-17)16(18-14)15-4-3-9-20-15/h3-6,9-10,12,16-18H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,17,4,5,11,12,19,8,3,10,7,6,16,14,9,15,13,20/rA:20cCCCCCCCCCCCCOCNCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s9s12;s10;s6s14;s14;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NOS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.04499 |
Area: | 467.535 |
Solvation: | -2.64338 |
Coulombic: | -22.3028 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 285.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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