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Chemical ID: 6541982
Chemical ID:
6541982
Name [?]:
2-chloro-N-[2-(3,5-dimethyl-1-adamantyl)ethyl]pyridine-3-carboxamide
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)CCNC(=O)c4cccnc4Cl)C
InChi [?]:
InChI=1/C20H27ClN2O/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)5-7-23-17(24)15-4-3-6-22-16(15)21/h3-4,6,14H,5,7-13H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,19,18,12,20,13,3,5,10,7,11,8,4,17,22,15,2,6,9,23,21,14,16/E:(1,2)(8,9)(12,13)(18,19)/rA:24cCCCCCCCCCCCCCNCOCCCCNCClC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27ClN2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.219 |
Area: | 532.951 |
Solvation: | -2.10477 |
Coulombic: | -29.0316 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.894 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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