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Chemical ID: 4157740
Chemical ID:
4157740
Name [?]:
cyclohexyl 2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)CC(=O)OC4CCCCC4
InChi [?]:
InChI=1/C22H24N2O3S/c1-14-8-9-16(10-15(14)2)18-12-28-21-20(18)22(26)24(13-23-21)11-19(25)27-17-6-4-3-5-7-17/h8-10,12-13,17H,3-7,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,26,25,27,24,28,3,4,6,19,10,17,2,7,5,23,9,20,13,12,14,18,16,21,15,22,11/E:(4,5)(6,7)/rA:28nCCCCCCCCCCSCCCONCNCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0214 |
Area: | 605.691 |
Solvation: | -3.12092 |
Coulombic: | -42.232 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 396.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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