Chemical ID: 7288193

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccccc2C(F)(F)F
Chemical ID:
7288193
Name [?]:
[2-(trifluoromethyl)phenyl]carbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C17H14F3N3O5/c1-21-13-7-6-10(8-14(13)23(26)27)16(25)28-9-15(24)22-12-5-3-2-4-11(12)17(18,19)20/h2-8,21H,9H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,5,4,7,15,6,24,19,3,8,16,12,25,26,27,28,2,18,9,17,13,10,11,14/E:(18,19,20)(26,27)/CRV:23.5/rA:28nCNCCCCCCN+OO-COOCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14F3N3O5
All Atoms:42
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:5.5812
Area:585.623
Solvation:-9.05938
Coulombic:-83.0955
Bond Count [?]
All:29
Single:20
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:397.305
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.68
LogP (Chemaxon):3.74

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Descriptor Annotations

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