Chemical ID: 7248063

Cc1ccc(c(c1)C(=O)NCCC(=O)OC)C
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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