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Chemical ID: 4166324
Chemical ID:
4166324
Name [?]:
4-methyl-6-(oxiran-2-ylmethoxy)-3,4-dihydro-1H-quinolin-2-one
SMILES [?]:
CC1CC(=O)Nc2c1cc(cc2)OCC3CO3
InChi [?]:
InChI=1/C13H15NO3/c1-8-4-13(15)14-12-3-2-9(5-11(8)12)16-6-10-7-17-10/h2-3,5,8,10H,4,6-7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,12,3,9,14,16,2,10,15,8,7,4,6,5,13,17/rA:17cCCCCONCCCCCCOCCCO/rB:s1;s2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s10;s13;s14;s15;s15s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.46758 |
Area: | 415.628 |
Solvation: | -4.92311 |
Coulombic: | -34.6417 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.01 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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