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Chemical ID: 3967829
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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