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Chemical ID: 7287256
Chemical ID:
7287256
Name [?]:
m-tolylcarbamoylmethyl 2-methylamino-5-nitro-benzoate
SMILES [?]:
Cc1cccc(c1)NC(=O)COC(=O)c2cc(ccc2NC)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17N3O5/c1-11-4-3-5-12(8-11)19-16(21)10-25-17(22)14-9-13(20(23)24)6-7-15(14)18-2/h3-9,18H,10H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,22,4,3,5,18,19,7,16,11,2,6,17,15,20,9,13,21,8,23,10,14,24,25,12/E:(23,24)/CRV:20.5/rA:25nCCCCCCCNCOCOCOCCCCCCNCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s21;s17;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O5 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.18265 |
Area: | 565.78 |
Solvation: | -8.96185 |
Coulombic: | -62.4185 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 343.334 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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