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Chemical ID: 5429240
Chemical ID:
5429240
Name [?]:
N-(1-adamantyl)-2-(2-cyanophenoxy)-N-ethyl-acetamide
SMILES [?]:
CCN(C(=O)COc1ccccc1C#N)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C21H26N2O2/c1-2-23(20(24)14-25-19-6-4-3-5-18(19)13-22)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,15-17H,2,7-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,9,19,22,24,21,17,25,14,6,20,18,23,13,8,4,16,15,3,5,7/E:(7,8,9)(10,11,12)(15,16,17)/rA:25nCCNCOCOCCCCCCCNCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;t14;s3;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.01121 |
Area: | 528.655 |
Solvation: | -4.20517 |
Coulombic: | -28.3595 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.443 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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