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Chemical ID: 4786589
Chemical ID:
4786589
Name [?]:
[amino-[4-(trifluoromethoxy)phenyl]-methylene]amino 3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanoate
SMILES [?]:
c1cc(c(=O)n(c1)CCC(=O)ON=C(c2ccc(cc2)OC(F)(F)F)N)C(F)(F)F
InChi [?]:
InChI=1/C17H13F6N3O4/c18-16(19,20)12-2-1-8-26(15(12)28)9-7-13(27)30-25-14(24)10-3-5-11(6-4-10)29-17(21,22)23/h1-6,8H,7,9H2,(H2,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,20,17,19,9,7,8,15,18,3,10,14,4,27,22,28,29,30,23,24,25,26,13,6,11,5,21,12/E:(3,4)(5,6)(18,19,20)(21,22,23)/rA:30nCCCCONCCCCOONCCCCCCCOCFFFNCFFF/rB:s1;d2;s3;d4;s4;d1s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s22;s22;s14;s3;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F6N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0834 |
Area: | 591.451 |
Solvation: | -4.7029 |
Coulombic: | -97.7177 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.293 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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