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Chemical ID: 4561762
Chemical ID:
4561762
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)C3CN(CCC3N2C(=S)Nc4cccc(c4)F)C
InChi [?]:
InChI=1/C20H22FN3S/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,25,20,21,19,3,4,12,11,7,23,9,2,22,18,6,8,5,13,15,24,17,10,14,16/rA:25cCCCCCCCCCNCCCNCSNCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s8s12;s5s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22FN3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.5622 |
Area: | 527.472 |
Solvation: | -2.62455 |
Coulombic: | -28.6037 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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