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Chemical ID: 6605682
Chemical ID:
6605682
Name [?]:
(2,3,4,5,6-pentafluorophenyl)carbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1cc(c(cc1C(=O)OCC(=O)Nc2c(c(c(c(c2F)F)F)F)F)[N+](=O)[O-])N
InChi [?]:
InChI=1/C15H8F5N3O5/c16-9-10(17)12(19)14(13(20)11(9)18)22-8(24)4-28-15(25)5-1-2-6(21)7(3-5)23(26)27/h1-3H,4,21H2,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,5,10,6,3,4,11,17,16,18,15,19,14,7,22,23,21,24,20,28,13,25,12,8,26,27,9/E:(10,11)(12,13)(17,18)(19,20)(26,27)/CRV:23.5/rA:28nCCCCCCCOOCCONCCCCCCFFFFFN+OO-N/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s18;s17;s16;s15;s4;d25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H8F5N3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.314457 |
Area: | 552.526 |
Solvation: | -13.4987 |
Coulombic: | -80.2757 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.233 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.1 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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