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Chemical ID: 4777760
Chemical ID:
4777760
Name [?]:
2-(cyclohexylmethylene)tetralin-1-one
SMILES [?]:
c1ccc2c(c1)CCC(=CC3CCCCC3)C2=O
InChi [?]:
InChI=1/C17H20O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h4-5,8-9,12-13H,1-3,6-7,10-11H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,12,16,6,3,7,8,10,11,5,9,4,17,18/E:(2,3)(6,7)/rA:18nCCCCCCCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;w9;s10;s11;s12;s13;s14;s11s15;s4s9;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34235 |
Area: | 430.481 |
Solvation: | -1.41968 |
Coulombic: | -12.0682 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 240.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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