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Chemical ID: 5649838
Chemical ID:
5649838
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)C(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C20H20N2O2S2/c1-2-12-7-9-13(10-8-12)15(23)11-25-20-21-18(24)17-14-5-3-4-6-16(14)26-19(17)22-20/h7-10H,2-6,11H2,1H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,23,4,8,5,7,11,3,6,18,9,19,17,15,21,13,14,22,10,16,12,20/E:(7,8)(9,10)/rA:26nCCCCCCCCCOCSCNCOCCCSCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;d15;s15;s17;d18;s19;d17s20;d13s21;s19;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1334 |
Area: | 593.051 |
Solvation: | -2.69288 |
Coulombic: | -36.9465 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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