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Chemical ID: 5500251
Chemical ID:
5500251
Name [?]:
None
SMILES [?]:
CCc1ccccc1N2C(=C(C(=O)NC23CCC4(CC3)OCCO4)C#N)S
InChi [?]:
InChI=1/C20H23N3O3S/c1-2-14-5-3-4-6-16(14)23-18(27)15(13-21)17(24)22-19(23)7-9-20(10-8-19)25-11-12-26-20/h3-6,27H,2,7-12H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,7,16,20,17,19,22,23,25,3,11,8,12,10,15,18,26,14,9,13,21,24,27/E:(7,8)(9,10)(11,12)(25,26)/rA:27nCCCCCCCCNCCCONCCCCCCOCCOCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s15s19;s18;s21;s22;s18s23;s11;t25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2019 |
Area: | 523.808 |
Solvation: | -3.89331 |
Coulombic: | -50.5406 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 385.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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