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Chemical ID: 7010691
Chemical ID:
7010691
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)cccc2NC(=O)C3CC4CCCC(C3)C45SCCS5
InChi [?]:
InChI=1/C22H25NOS2/c24-21(23-20-10-3-6-15-5-1-2-9-19(15)20)16-13-17-7-4-8-18(14-16)22(17)25-11-12-26-22/h1-3,5-6,9-10,16-18H,4,7-8,11-14H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,8,18,6,7,17,19,3,9,24,25,15,21,5,14,16,20,4,10,12,22,11,13,23,26/E:(7,8)(11,12)(13,14)(17,18)(25,26)/rA:26cCCCCCCCCCCNCOCCCCCCCCCSCCS/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s19;s14s20;s16s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NOS2 |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4909 |
Area: | 551.689 |
Solvation: | -2.30134 |
Coulombic: | -25.2682 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 383.572 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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