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Chemical ID: 6876060
Chemical ID:
6876060
Name [?]:
(4-ethoxyphenyl)carbamoylmethyl 2-methyl-3-nitro-benzoate
SMILES [?]:
CCOc1ccc(cc1)NC(=O)COC(=O)c2cccc(c2C)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N2O6/c1-3-25-14-9-7-13(8-10-14)19-17(21)11-26-18(22)15-5-4-6-16(12(15)2)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,23,2,19,18,20,6,8,5,9,13,22,7,4,17,21,11,15,10,24,12,16,25,26,3,14/E:(7,8)(9,10)(23,24)/CRV:20.5/rA:26nCCOCCCCCCNCOCOCOCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O6 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.02842 |
Area: | 581.294 |
Solvation: | -9.50392 |
Coulombic: | -59.0107 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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