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Chemical ID: 7355532
Chemical ID:
7355532
Name [?]:
N-[2-(1-adamantyl)ethyl]-2-(3,4-dimethylphenyl)sulfanyl-pyridine-3-carboxamide
SMILES [?]:
Cc1ccc(cc1C)Sc2c(cccn2)C(=O)NCCC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C26H32N2OS/c1-17-5-6-22(10-18(17)2)30-25-23(4-3-8-28-25)24(29)27-9-7-26-14-19-11-20(15-26)13-21(12-19)16-26/h3-6,8,10,19-21H,7,9,11-16H2,1-2H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,8,13,12,3,4,20,14,19,6,24,27,29,26,22,30,2,7,25,23,28,5,11,16,10,21,18,15,17,9/E:(11,12,13)(14,15,16)(19,20,21)/rA:30nCCCCCCCCSCCCCCNCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2OS |
All Atoms: | 62 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5047 |
Area: | 641.402 |
Solvation: | -2.53035 |
Coulombic: | -29.7236 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.611 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.74 |
LogP (Chemaxon): | 6.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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