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Chemical ID: 4696164
Chemical ID:
4696164
Name [?]:
3-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroacetyl)amino-propanoic acid
SMILES [?]:
COc1ccc(cc1OC)C(CC(=O)O)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C13H14F3NO5/c1-21-9-4-3-7(5-10(9)22-2)8(6-11(18)19)17-12(20)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,12,6,11,3,8,13,17,19,20,21,22,16,14,15,18,2,9/E:(14,15,16)(18,19)/rA:22cCOCCCCCCOCCCCOONCOCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s11;s16;d17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14F3NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.34509 |
Area: | 478.591 |
Solvation: | -6.61968 |
Coulombic: | -82.1558 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 321.249 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.32 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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