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Chemical ID: 5458429
Chemical ID:
5458429
Name [?]:
None
SMILES [?]:
CC12C=CC(O1)(C3C2C(=O)N(C3=O)c4cc(ccc4Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C17H13ClF3NO3/c1-15-5-6-16(2,25-15)12-11(15)13(23)22(14(12)24)10-7-8(17(19,20)21)3-4-9(10)18/h3-7,11-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,17,18,3,4,15,16,19,14,8,7,9,12,2,5,21,20,22,23,24,11,10,13,6/E:(1,2)(5,6)(11,12)(13,14)(15,16)(19,20,21)(23,24)/rA:25cCCCCCOCCCONCOCCCCCCClCFFFC/rB:s1;s2;d3;s4;s2s5;s5;s2s7;s8;d9;s9;s7s11;d12;s11;s14;d15;s16;d17;d14s18;s19;s16;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClF3NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.23677 |
Area: | 499.297 |
Solvation: | -4.24566 |
Coulombic: | -50.182 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 371.738 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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