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Chemical ID: 5808690
Chemical ID:
5808690
Name [?]:
3-[4-(trifluoromethyl)benzoyl]aminopropanoic acid
SMILES [?]:
c1cc(ccc1C(=O)NCCC(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C11H10F3NO3/c12-11(13,14)8-3-1-7(2-4-8)10(18)15-6-5-9(16)17/h1-4H,5-6H2,(H,15,18)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,10,6,3,12,7,15,16,17,18,9,13,14,8/E:(1,2)(3,4)(12,13,14)(16,17)/rA:18nCCCCCCCONCCCOOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s12;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10F3NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.96134 |
Area: | 429.574 |
Solvation: | -3.77802 |
Coulombic: | -65.937 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 261.197 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.89 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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