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Chemical ID: 7682225
Chemical ID:
7682225
Name [?]:
None
SMILES [?]:
COc1ccccc1C2CC(=O)N3CN(CSC3=C2C#N)Cc4ccccc4
InChi [?]:
InChI=1/C22H21N3O2S/c1-27-20-10-6-5-9-17(20)18-11-21(26)25-14-24(13-16-7-3-2-4-8-16)15-28-22(25)19(18)12-23/h2-10,18H,11,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,6,5,24,28,7,4,10,20,22,14,16,23,8,9,19,3,11,18,21,15,13,12,2,17/E:(3,4)(7,8)/rA:28cCOCCCCCCCCCONCNCSCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s9d18;s19;t20;s15;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O2S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.393 |
Area: | 590.77 |
Solvation: | -4.37625 |
Coulombic: | -32.5111 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.6 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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