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Chemical ID: 4979881
Chemical ID:
4979881
Name [?]:
2-ethyl-2-(m-tolylamino)butanoic acid
SMILES [?]:
CCC(CC)(C(=O)O)Nc1cccc(c1)C
InChi [?]:
InChI=1/C13H19NO2/c1-4-13(5-2,12(15)16)14-11-8-6-7-10(3)9-11/h6-9,14H,4-5H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,16,2,4,12,13,11,15,14,10,6,3,9,7,8/E:(1,2)(4,5)(15,16)/rA:16nCCCCCCOONCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s3;s9;s10;d11;s12;d13;d10s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20003 |
Area: | 398.06 |
Solvation: | -1.75147 |
Coulombic: | -41.2961 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 221.296 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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