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Chemical ID: 6166673
Chemical ID:
6166673
Name [?]:
p-tolylcarbamoylmethyl adamantane-1-carboxylate
SMILES [?]:
Cc1ccc(cc1)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C20H25NO3/c1-13-2-4-17(5-3-13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,18,21,23,20,16,24,11,2,19,17,22,5,9,13,15,8,10,14,12/E:(2,3)(4,5)(6,7,8)(9,10,11)(14,15,16)/rA:24nCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s19;s21;s17s22;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0739 |
Area: | 525.492 |
Solvation: | -3.06337 |
Coulombic: | -40.7327 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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