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Chemical ID: 4082908
Chemical ID:
4082908
Name [?]:
None
SMILES [?]:
CC12C=CC(O1)(C3C2C(=O)N(C3=O)c4ccc(cc4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H14N2O5/c1-15-7-8-16(2,23-15)12-11(15)13(19)17(14(12)20)9-3-5-10(6-4-9)18(21)22/h3-8,11-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,15,19,16,18,3,4,14,17,8,7,9,12,2,5,11,20,10,13,21,22,6/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:18.5/rA:23cCCCCCOCCCONCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;s2s5;s5;s2s7;s8;d9;s9;s7s11;d12;s11;s14;d15;s16;d17;d14s18;s17;d20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.45195 |
Area: | 476.018 |
Solvation: | -8.44849 |
Coulombic: | -43.1202 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 0.66 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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