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Chemical ID: 4622091
Chemical ID:
4622091
Name [?]:
None
SMILES [?]:
CC1(Cc2ccccc2-c3c1c(=O)[nH]c(n3)SCC=C)C4CCCCC4
InChi [?]:
InChI=1/C22H26N2OS/c1-3-13-26-21-23-19-17-12-8-7-9-15(17)14-22(2,18(19)20(25)24-21)16-10-5-4-6-11-16/h3,7-9,12,16H,1,4-6,10-11,13-14H2,2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:20,1,19,24,23,25,6,7,5,22,26,8,18,3,4,21,9,11,10,12,15,2,16,14,13,17/E:(5,6)(10,11)/rA:26cCCCCCCCCCCCCONCNSCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2d10;s11;d12;s12;s14;s10d15;s15;s17;s18;d19;s2;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4199 |
Area: | 552.707 |
Solvation: | -1.39779 |
Coulombic: | -32.1747 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.79 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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