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Chemical ID: 4899605
Chemical ID:
4899605
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)Cc4ccco4)c5cccc(c5)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H18N2O6/c1-13-9-18-19(10-14(13)2)32-23-20(22(18)27)21(15-5-3-6-16(11-15)26(29)30)25(24(23)28)12-17-7-4-8-31-17/h3-11,21H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,26,21,25,27,20,22,3,6,29,18,2,7,24,28,19,4,5,11,14,12,10,16,15,30,13,17,31,32,23,9/E:(29,30)/CRV:26.5/rA:32cCCCCCCCCOCCCOCNCOCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;s18;d19;s20;d21;s19s22;s14;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.86305 |
Area: | 601.085 |
Solvation: | -9.16409 |
Coulombic: | -53.3608 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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