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Chemical ID: 7248063
Chemical ID:
7248063
Name [?]:
methyl 3-(2,5-dimethylbenzoyl)aminopropanoate
SMILES [?]:
Cc1ccc(c(c1)C(=O)NCCC(=O)OC)C
InChi [?]:
InChI=1/C13H17NO3/c1-9-4-5-10(2)11(8-9)13(16)14-7-6-12(15)17-3/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,17,16,3,4,12,11,7,2,5,6,13,8,10,14,9,15/rA:17nCCCCCCCCONCCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s13;s15;s5;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 34 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25903 |
Area: | 444.054 |
Solvation: | -2.84231 |
Coulombic: | -39.9879 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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