Chemical ID: 5719332

c1ccc2c(c1)ccc3c2c(cc(=O)o3)COC(=O)c4ccc(cc4[N+](=O)[O-])Cl
Chemical ID:
5719332
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2c(cc(=O)o3)COC(=O)c4ccc(cc4[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C21H12ClNO6/c22-14-6-7-16(17(10-14)23(26)27)21(25)28-11-13-9-19(24)29-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,22,21,8,12,24,16,5,11,23,4,20,25,9,13,10,18,29,26,14,19,27,28,17,15/E:(26,27)/CRV:23.5/rA:29nCCCCCCCCCCCCCOOCOCOCCCCCCN+OO-Cl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;d13;s9s13;s11;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H12ClNO6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:5.71871
Area:599.322
Solvation:-9.26434
Coulombic:-48.6279
Bond Count [?]
All:32
Single:20
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:409.776
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.99
LogP (Chemaxon):4.91

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Descriptor Annotations

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