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Chemical ID: 6860416
Chemical ID:
6860416
Name [?]:
(2-ethoxyphenyl)carbamoylmethyl 3-nitrobenzoate
SMILES [?]:
CCOc1ccccc1NC(=O)COC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H16N2O6/c1-2-24-15-9-4-3-8-14(15)18-16(20)11-25-17(21)12-6-5-7-13(10-12)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,19,18,20,8,5,22,13,17,21,9,4,11,15,10,23,12,16,24,25,3,14/E:(22,23)/CRV:19.5/rA:25nCCOCCCCCCNCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O6 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.78155 |
Area: | 575.723 |
Solvation: | -9.61153 |
Coulombic: | -59.6504 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 344.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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