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Chemical ID: 6504857
Chemical ID:
6504857
Name [?]:
methyl 2-(3,5-ditert-butylphenyl)benzothiazole-6-carboxylate
SMILES [?]:
CC(C)(C)c1cc(cc(c1)C(C)(C)C)c2nc3ccc(cc3s2)C(=O)OC
InChi [?]:
InChI=1/C23H27NO2S/c1-22(2,3)16-10-15(11-17(13-16)23(4,5)6)20-24-18-9-8-14(21(25)26-7)12-19(18)27-20/h8-13H,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,13,14,27,19,18,6,8,21,10,20,7,5,9,17,22,15,24,2,11,16,25,26,23/E:(1,2,3,4,5,6)(10,11)(16,17)(22,23)/rA:27nCCCCCCCCCCCCCCCNCCCCCCSCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s7;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27NO2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5838 |
Area: | 617.701 |
Solvation: | -1.8587 |
Coulombic: | -29.2946 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.04 |
LogP (Chemaxon): | 7.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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