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Chemical ID: 4616476
Chemical ID:
4616476
Name [?]:
(4-tert-butylcyclohexyl) 4-benzothiazol-2-ylamino-4-oxo-butanoate
SMILES [?]:
CC(C)(C)C1CCC(CC1)OC(=O)CCC(=O)Nc2nc3ccccc3s2
InChi [?]:
InChI=1/C21H28N2O3S/c1-21(2,3)14-8-10-15(11-9-14)26-19(25)13-12-18(24)23-20-22-16-6-4-5-7-17(16)27-20/h4-7,14-15H,8-13H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,24,22,25,6,10,7,9,15,14,5,8,21,26,16,12,19,2,20,18,17,13,11,27/E:(1,2,3)(8,9)(10,11)/rA:27nCCCCCCCCCCOCOCCCONCNCCCCCCS/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;s21;d22;s23;d24;d21s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4724 |
Area: | 631.67 |
Solvation: | -3.31939 |
Coulombic: | -45.2108 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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