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Chemical ID: 7124079
Chemical ID:
7124079
Name [?]:
3-methyl-2-(4-methylbenzoyl)amino-butanoate
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]
InChi [?]:
InChI=1/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:13,14,1,3,7,4,6,12,2,5,11,8,15,10,9,16,17/E:(1,2)(4,5)(6,7)(16,17)/rA:17cCCCCCCCCONCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16NO3- |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -33.1804 |
Area: | 426.667 |
Solvation: | -43.8471 |
Coulombic: | -21.9994 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 234.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.95 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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