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Chemical ID: 5756598
Chemical ID:
5756598
Name [?]:
5-oxo-5-[4-(trifluoromethoxy)phenyl]amino-pentanoic acid
SMILES [?]:
c1cc(ccc1NC(=O)CCCC(=O)O)OC(F)(F)F
InChi [?]:
InChI=1/C12H12F3NO4/c13-12(14,15)20-9-6-4-8(5-7-9)16-10(17)2-1-3-11(18)19/h4-7H,1-3H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:11,10,12,1,5,2,4,6,3,8,13,17,18,19,20,7,9,14,15,16/E:(4,5)(6,7)(13,14,15)(18,19)/rA:20nCCCCCCNCOCCCCOOOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s13;s3;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12F3NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.639 |
Area: | 458.844 |
Solvation: | -3.83209 |
Coulombic: | -76.5203 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.223 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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