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Chemical ID: 4554899
Chemical ID:
4554899
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)C3CN(CCC3N2C(=S)Nc4ccccc4)C
InChi [?]:
InChI=1/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,24,21,20,22,19,23,3,4,12,11,7,9,2,18,6,8,5,13,15,17,10,14,16/E:(4,5)(6,7)/rA:24cCCCCCCCCCNCCCNCSNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s8s12;s5s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.1094 |
Area: | 520.514 |
Solvation: | -1.90345 |
Coulombic: | -25.581 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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