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Chemical ID: 7288193
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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