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Chemical ID: 7063116
Chemical ID:
7063116
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N2CCc3cccc4c3C2CC4
InChi [?]:
InChI=1/C18H19NO3S/c1-22-15-6-8-16(9-7-15)23(20,21)19-12-11-14-4-2-3-13-5-10-17(19)18(13)14/h2-4,6-9,17H,5,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,23,4,8,5,7,22,14,13,19,15,3,6,21,20,12,10,11,2,9/E:(6,7)(8,9)(20,21)/CRV:23.6/rA:23cCOCCCCCCSOONCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO3S |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.5897 |
Area: | 475.93 |
Solvation: | -3.30854 |
Coulombic: | -15.7208 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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