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Chemical ID: 7080207
Chemical ID:
7080207
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCOC
InChi [?]:
InChI=1/C21H18N2O6/c1-12-6-7-16-15(10-12)19(24)17-18(13-4-3-5-14(11-13)23(26)27)22(8-9-28-2)21(25)20(17)29-16/h3-7,10-11,18H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,19,18,20,3,4,26,27,7,22,2,17,21,6,5,10,16,8,11,13,15,23,9,14,24,25,28,12/E:(26,27)/CRV:23.5/rA:29cCCCCCCCCOCCOCONCCCCCCCN+OO-CCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s15;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O6 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.23 |
Area: | 595.867 |
Solvation: | -9.66668 |
Coulombic: | -54.4232 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.378 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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