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Chemical ID: 3965391
Chemical ID:
3965391
Name [?]:
4-(5,5,8,8-tetramethyltetralin-2-yl)carbonylaminobenzoic acid
SMILES [?]:
CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)(C)C)C
InChi [?]:
InChI=1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,24,25,17,19,9,16,20,8,3,4,11,18,10,15,7,6,12,21,2,5,14,13,22,23/E:(1,2)(3,4)(5,6)(8,9)(25,26)/rA:26nCCCCCCCCCCCCONCCCCCCCOOCCC/rB:s1;s2;s3;s4;s5;s2s6;d7;s8;d9;d6s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5737 |
Area: | 564.269 |
Solvation: | -2.53305 |
Coulombic: | -51.507 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.439 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.9 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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