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Chemical ID: 6998434
Chemical ID:
6998434
Name [?]:
methyl 4-chloro-3-[(3,5,7-trimethyl-1-adamantyl)carbonylamino]benzoate
SMILES [?]:
CC12CC3(CC(C1)(CC(C2)(C3)C(=O)Nc4cc(ccc4Cl)C(=O)OC)C)C
InChi [?]:
InChI=1/C22H28ClNO3/c1-19-8-20(2)10-21(3,9-19)13-22(11-19,12-20)18(26)24-16-7-14(17(25)27-4)5-6-15(16)23/h5-7H,8-13H2,1-4H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,18,19,16,7,3,5,10,8,11,17,20,15,22,12,2,6,4,9,21,14,23,13,24/E:(1,2,3)(8,9,10)(11,12,13)(19,20,21)/rA:27nCCCCCCCCCCCCONCCCCCCClCOOCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s2s9;s4s9;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s24;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClNO3 |
All Atoms: | 55 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0791 |
Area: | 577.62 |
Solvation: | -2.36137 |
Coulombic: | -42.6558 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.915 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.61 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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