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Chemical ID: 4599656
Chemical ID:
4599656
Name [?]:
None
SMILES [?]:
CC(=O)n1c2ccccc2c3c1sc(c3C#N)N4CCCCC4
InChi [?]:
InChI=1/C18H17N3OS/c1-12(22)21-15-8-4-3-7-13(15)16-14(11-19)17(23-18(16)21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,8,7,20,22,9,6,19,23,16,2,10,15,5,11,14,12,17,18,4,3,13/E:(5,6)(9,10)/rA:23nCCONCCCCCCCCSCCCNNCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s4d11;s12;s13;s11d14;s15;t16;s14;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0266 |
Area: | 496.126 |
Solvation: | -2.37653 |
Coulombic: | -25.7671 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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