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Chemical ID: 7636230
Chemical ID:
7636230
Name [?]:
None
SMILES [?]:
CSc1ccc2c(c1)C(Cc3ccccc3S2)N4CCN(CC4)CCCO
InChi [?]:
InChI=1/C22H28N2OS2/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,25,12,15,4,5,24,20,22,19,23,26,10,8,11,3,7,9,16,6,21,18,27,2,17/E:(10,11)(12,13)/rA:27cCSCCCCCCCCCCCCCCSNCCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s6s16;s9;s18;s19;s20;s21;s18s22;s21;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2OS2 |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.1306 |
Area: | 614.533 |
Solvation: | -3.23272 |
Coulombic: | -30.0227 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.95 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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