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Chemical ID: 6165733
Chemical ID:
6165733
Name [?]:
(4-acetylphenyl)carbamoylmethyl adamantane-1-carboxylate
SMILES [?]:
CC(=O)c1ccc(cc1)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C21H25NO4/c1-13(23)17-2-4-18(5-3-17)22-19(24)12-26-20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,14-16H,6-12H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,5,9,6,8,20,23,25,22,18,26,13,2,21,19,24,4,7,11,15,17,10,3,12,16,14/E:(2,3)(4,5)(6,7,8)(9,10,11)(14,15,16)/rA:26nCCOCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8932 |
Area: | 561.498 |
Solvation: | -4.14425 |
Coulombic: | -47.4081 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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