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Chemical ID: 4255707
Chemical ID:
4255707
Name [?]:
1-(1-adamantyl)propan-1-one
SMILES [?]:
CCC(=O)C12CC3CC(C1)CC(C3)C2
InChi [?]:
InChI=1/C13H20O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,11,13,10,6,14,9,7,12,3,5,4/E:(3,4,5)(6,7,8)(9,10,11)/rA:14nCCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s9;s11;s7s12;s5s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.13113 |
Area: | 341.6 |
Solvation: | -1.40887 |
Coulombic: | -8.52334 |
Bond Count [?]
All: | 16 |
Single: | 15 |
Double: | 1 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 192.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.4 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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