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Chemical ID: 6840382
Chemical ID:
6840382
Name [?]:
None
SMILES [?]:
Cc1cc(ccc1OC)C(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C20H20N2O3S2/c1-11-9-12(7-8-15(11)25-2)14(23)10-26-20-21-18(24)17-13-5-3-4-6-16(13)27-19(17)22-20/h7-9H,3-6,10H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,9,26,25,27,24,5,6,3,12,2,4,19,10,7,20,18,16,22,14,15,23,11,17,8,13,21/rA:27nCCCCCCCOCCOCSCNCOCCCSCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d18s21;d14s22;s20;s24;s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S2 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9685 |
Area: | 603.255 |
Solvation: | -4.11288 |
Coulombic: | -42.6766 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.37 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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