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Chemical ID: 6305834
Chemical ID:
6305834
Name [?]:
N-(2,4-dimethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)C23CC4CC(C2)CC(C4)(C3)n5cncn5
InChi [?]:
InChI=1/C21H26N4O/c1-14-3-4-18(15(2)5-14)24-19(26)20-7-16-6-17(8-20)10-21(9-16,11-20)25-13-22-12-23-25/h3-5,12-13,16-17H,6-11H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,7,15,13,17,20,18,21,25,23,2,6,14,16,5,10,12,19,24,26,9,22,11/E:(7,8)(9,10)(16,17)/rA:26cCCCCCCCCNCOCCCCCCCCCCNCNCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s19;s22;d23;s24;s22d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2954 |
Area: | 537.958 |
Solvation: | -3.15358 |
Coulombic: | -30.755 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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