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Chemical ID: 6633619
Chemical ID:
6633619
Name [?]:
3-hydroxy-5,5-dimethyl-2-(phenyliminomethyl)cyclohex-2-en-1-one
SMILES [?]:
CC1(CC(=C(C(=O)C1)C=Nc2ccccc2)O)C
InChi [?]:
InChI=1/C15H17NO2/c1-15(2)8-13(17)12(14(18)9-15)10-16-11-6-4-3-5-7-11/h3-7,10,17H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,14,13,15,12,16,3,8,9,11,5,4,6,2,10,17,7/E:(1,2)(4,5)(6,7)/rA:18nCCCCCCOCCNCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;w9;s10;s11;d12;s13;d14;d11s15;s4;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82161 |
Area: | 399.303 |
Solvation: | -3.16096 |
Coulombic: | -28.9633 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.301 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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