Chemical ID: 7217864

COc1ccc2c(c1OC)C(=O)N(C2)c3cc(cc(c3)OCC(F)(F)F)[N+](=O)[O-]
Chemical ID:
7217864
Name [?]:
6,7-dimethoxy-2-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-isoindolin-1-one
SMILES [?]:
COc1ccc2c(c1OC)C(=O)N(C2)c3cc(cc(c3)OCC(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15F3N2O6/c1-27-14-4-3-10-8-22(17(24)15(10)16(14)28-2)11-5-12(23(25)26)7-13(6-11)29-9-18(19,20)21/h3-7H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,16,20,18,14,22,6,15,17,19,3,7,8,11,23,24,25,26,13,27,12,28,29,2,9,21/E:(19,20,21)(25,26)/CRV:23.5/rA:29nCOCCCCCCOCCONCCCCCCCOCCFFFN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s11;s6s13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s23;s23;s23;s17;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15F3N2O6
All Atoms:44
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:1.38922
Area:580.058
Solvation:-13.1122
Coulombic:-64.7881
Bond Count [?]
All:31
Single:23
Double:8
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:412.317
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.49
LogP (Chemaxon):2.77

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Descriptor Annotations

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