Chemical ID: 7080503

Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCCOC
Chemical ID:
7080503
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCCOC
InChi [?]:
InChI=1/C22H20N2O6/c1-13-7-8-17-16(11-13)20(25)18-19(14-5-3-6-15(12-14)24(27)28)23(9-4-10-29-2)22(26)21(18)30-17/h3,5-8,11-12,19H,4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,19,27,18,20,3,4,26,28,7,22,2,17,21,6,5,10,16,8,11,13,15,23,9,14,24,25,29,12/E:(27,28)/CRV:24.5/rA:30cCCCCCCCCOCCOCONCCCCCCCN+OO-CCCOC/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N2O6
All Atoms:50
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:5.33362
Area:630.529
Solvation:-10.4296
Coulombic:-53.8117
Bond Count [?]
All:33
Single:23
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:408.404
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.79
LogP (Chemaxon):2.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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