Chemical ID: 4696164

COc1ccc(cc1OC)C(CC(=O)O)NC(=O)C(F)(F)F
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

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Descriptor Annotations

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