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Chemical ID: 4143824
Chemical ID:
4143824
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-(4-nitrophenoxy)-acetamide
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C16H14N2O6/c19-16(10-24-13-4-2-12(3-5-13)18(20)21)17-11-1-6-14-15(9-11)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:16,1,5,2,4,17,23,22,20,11,15,6,3,18,19,12,14,7,13,8,9,24,21,10/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:24nCCCCCCN+OO-OCCONCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.67339 |
Area: | 529.437 |
Solvation: | -11.5625 |
Coulombic: | -53.6041 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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