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Chemical ID: 6471677
Chemical ID:
6471677
Name [?]:
None
SMILES [?]:
CC12CCC3=C(C1CCCC2=O)CSc4c3ccc(c4)OC
InChi [?]:
InChI=1/C19H22O2S/c1-19-9-8-13-14-7-6-12(21-2)10-17(14)22-11-15(13)16(19)4-3-5-18(19)20/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,9,8,10,18,17,4,3,20,13,19,5,16,6,7,15,11,2,12,21,14/rA:22cCCCCCCCCCCCOCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s2s6;s7;s8;s9;s2s10;d11;s6;s13;s14;s5s15;d16;s17;d18;d15s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.51606 |
Area: | 473.24 |
Solvation: | -3.31493 |
Coulombic: | -16.2824 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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