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Chemical ID: 7177293
Chemical ID:
7177293
Name [?]:
4-(2-ethylbutanoylamino)benzoic acid
SMILES [?]:
CCC(CC)C(=O)Nc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C13H17NO3/c1-3-9(4-2)12(15)14-11-7-5-10(6-8-11)13(16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,10,14,3,12,9,6,15,8,7,16,17/E:(1,2)(3,4)(5,6)(7,8)(16,17)/rA:17nCCCCCCONCCCCCCCOO/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO3 |
All Atoms: | 34 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36891 |
Area: | 434.332 |
Solvation: | -2.48939 |
Coulombic: | -48.6869 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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