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Chemical ID: 4802966
Chemical ID:
4802966
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3N(C2=O)C(CS3)C(=O)NC4CCCCC4
InChi [?]:
InChI=1/C17H20N2O2S/c20-15(18-11-6-2-1-3-7-11)14-10-22-17-13-9-5-4-8-12(13)16(21)19(14)17/h4-5,8-9,11,14,17H,1-3,6-7,10H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:20,19,21,2,1,18,22,3,6,12,17,4,5,11,14,9,7,16,8,15,10,13/E:(2,3)(6,7)/rA:22cCCCCCCCNCOCCSCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d9;s8;s11;s7s12;s11;d14;s14;s16;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.46334 |
Area: | 499.483 |
Solvation: | -3.02375 |
Coulombic: | -40.4927 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 316.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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