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Chemical ID: 6300168
Chemical ID:
6300168
Name [?]:
2-(1-adamantyl)isoindolin-1-one
SMILES [?]:
c1ccc2c(c1)CN(C2=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C18H21NO/c20-17-16-4-2-1-3-15(16)11-19(17)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,17,19,16,12,20,7,15,13,18,5,4,9,11,8,10/E:(5,6,7)(8,9,10)(12,13,14)/rA:20nCCCCCCCNCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;d9;s8;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07172 |
Area: | 418.338 |
Solvation: | -1.38673 |
Coulombic: | -19.6221 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.14 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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