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Chemical ID: 4890688
Chemical ID:
4890688
Name [?]:
2-(benzo[1,3]dioxol-5-ylaminomethylene)-6-methyl-cyclohexan-1-one
SMILES [?]:
CC1CCCC(=CNc2ccc3c(c2)OCO3)C1=O
InChi [?]:
InChI=1/C15H17NO3/c1-10-3-2-4-11(15(10)17)8-16-12-5-6-13-14(7-12)19-9-18-13/h5-8,10,16H,2-4,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,10,11,14,7,16,2,6,9,12,13,18,8,19,17,15/rA:19cCCCCCCCNCCCCCCOCOCO/rB:s1;s2;s3;s4;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s2s6;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.848 |
Area: | 447.022 |
Solvation: | -3.32755 |
Coulombic: | -35.3369 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.29 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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