Chemical ID: 3967829

C[n+]1cc2cc(c(cc2c3c1c4cc5c(cc4cc3)OCO5)OC)OC
Chemical ID:
3967829
Name [?]:
None
SMILES [?]:
C[n+]1cc2cc(c(cc2c3c1c4cc5c(cc4cc3)OCO5)OC)OC
InChi [?]:
InChI=1/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,26,24,18,19,16,5,8,13,3,21,17,4,10,9,12,6,7,15,14,11,2,25,23,20,22/CRV:22+1/rA:26nCN+CCCCCCCCCCCCCCCCCOCOOCOC/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s12;d13;s14;d15;d12s16;s17;s10d18;s15;s20;s14s21;s7;s23;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18NO4+
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-22.1072
Area:518.531
Solvation:-35.0704
Coulombic:-6.46262
Bond Count [?]
All:30
Single:21
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:348.372
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.94
LogP (Chemaxon):-0.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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