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Chemical ID: 4999406
Chemical ID:
4999406
Name [?]:
3-dimethylamino-1-(4-hydroxy-3-methoxy-phenyl)-propan-1-one
SMILES [?]:
CN(C)CCC(=O)c1ccc(c(c1)OC)O
InChi [?]:
InChI=1/C12H17NO3/c1-13(2)7-6-10(14)9-4-5-11(15)12(8-9)16-3/h4-5,8,15H,6-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,15,9,10,5,4,13,8,6,11,12,2,7,16,14/E:(1,2)/rA:16nCNCCCCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;s14;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.15361 |
Area: | 422.095 |
Solvation: | -4.39877 |
Coulombic: | -35.6043 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.05 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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