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Chemical ID: 5055921
Chemical ID:
5055921
Name [?]:
4-acetamido-3,5-dimethyl-benzoic acid
SMILES [?]:
Cc1cc(cc(c1NC(=O)C)C)C(=O)O
InChi [?]:
InChI=1/C11H13NO3/c1-6-4-9(11(14)15)5-7(2)10(6)12-8(3)13/h4-5H,1-3H3,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,12,11,3,5,2,6,9,4,7,13,8,10,14,15/E:(1,2)(4,5)(6,7)(14,15)/rA:15nCCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6;s4;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76877 |
Area: | 382.292 |
Solvation: | -2.78854 |
Coulombic: | -46.1404 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 207.226 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.34 |
LogP (Chemaxon): | 0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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