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Chemical ID: 5727999
Chemical ID:
5727999
Name [?]:
methyl morpholinocarbonylmethyl 5-nitrobenzene-1,3-dicarboxylate
SMILES [?]:
COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC(=O)N2CCOCC2
InChi [?]:
InChI=1/C15H16N2O8/c1-23-14(19)10-6-11(8-12(7-10)17(21)22)15(20)25-9-13(18)16-2-4-24-5-3-16/h6-8H,2-5,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,25,22,24,6,10,8,17,5,7,9,18,3,14,20,11,19,4,15,12,13,2,23,16/E:(2,3)(4,5)(21,22)/CRV:17.5/rA:25nCOCOCCCCCCN+OO-COOCCONCCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s7;d14;s14;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O8 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.03751 |
Area: | 573.403 |
Solvation: | -11.2976 |
Coulombic: | -71.2777 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 352.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 0.58 |
LogP (Chemaxon): | -0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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