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Chemical ID: 5773992
Chemical ID:
5773992
Name [?]:
None
SMILES [?]:
CC(C)COc1ccc(cc1)c2nc(c3c4c(sc3n2)CCCC4)O
InChi [?]:
InChI=1/C20H22N2O2S/c1-12(2)11-24-14-9-7-13(8-10-14)18-21-19(23)17-15-5-3-4-6-16(15)25-20(17)22-18/h7-10,12H,3-6,11H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,24,21,8,10,7,11,4,2,9,6,16,17,15,12,14,19,13,20,25,5,18/E:(1,2)(7,8)(9,10)/rA:25nCCCCOCCCCCCCNCCCCSCNCCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;d16;s17;d15s18;d12s19;s17;s21;s22;s16s23;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3329 |
Area: | 565.939 |
Solvation: | -2.81555 |
Coulombic: | -38.1945 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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