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Chemical ID: 4607198
Chemical ID:
4607198
Name [?]:
None
SMILES [?]:
CCSc1nc2c(c3c(s2)CN(CC3)C(C)C)c(=O)n1c4ccccc4
InChi [?]:
InChI=1/C20H23N3OS2/c1-4-25-20-21-18-17(19(24)23(20)14-8-6-5-7-9-14)15-10-11-22(13(2)3)12-16(15)26-18/h5-9,13H,4,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,17,2,24,23,25,22,26,14,13,11,15,21,8,9,7,6,18,4,5,12,20,19,3,10/E:(2,3)(6,7)(8,9)/rA:26cCCSCNCCCCSCNCCCCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s6s9;s9;s11;s12;s8s13;s12;s15;s15;s7;d18;s4s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5382 |
Area: | 576.601 |
Solvation: | -1.87683 |
Coulombic: | -30.1168 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.89 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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