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Chemical ID: 7697939
Chemical ID:
7697939
Name [?]:
None
SMILES [?]:
c1cc(ccc1CNC(=S)N2CCC(CC2)Nc3ccc4c(c3)OCO4)F
InChi [?]:
InChI=1/C20H22FN3O2S/c21-15-3-1-14(2-4-15)12-22-20(27)24-9-7-16(8-10-24)23-17-5-6-18-19(11-17)26-13-25-18/h1-6,11,16,23H,7-10,12-13H2,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,19,20,13,15,12,16,23,7,25,6,3,14,18,21,22,9,27,8,17,11,26,24,10/E:(1,2)(3,4)(7,8)(9,10)/rA:27nCCCCCCCNCSNCCCCCNCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22FN3O2S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.9521 |
Area: | 602.832 |
Solvation: | -4.11875 |
Coulombic: | -52.2212 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.32 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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