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Chemical ID: 6869747
Chemical ID:
6869747
Name [?]:
[3-(trifluoromethyl)phenyl]carbamoylmethyl 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)OCC(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C17H14F3NO3/c1-11-4-2-5-12(8-11)16(23)24-10-15(22)21-14-7-3-6-13(9-14)17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,17,3,5,18,16,7,20,11,2,6,19,15,12,8,21,22,23,24,14,13,9,10/E:(18,19,20)/rA:24nCCCCCCCCOOCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3NO3 |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38362 |
Area: | 527.267 |
Solvation: | -3.79804 |
Coulombic: | -60.2524 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 337.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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