Chemical ID: 4562983

C[N+]1(CCc2cc3c(c(c2C1CC(=O)C=Cc4ccco4)OC)OCO3)C
Chemical ID:
4562983
Name [?]:
None
SMILES [?]:
C[N+]1(CCc2cc3c(c(c2C1CC(=O)C=Cc4ccco4)OC)OCO3)C
InChi [?]:
InChI=1/C21H24NO5/c1-22(2)9-8-14-11-18-20(27-13-26-18)21(24-3)19(14)17(22)12-15(23)6-7-16-5-4-10-25-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,27,23,19,18,15,16,4,3,20,6,12,25,5,13,17,11,7,10,8,9,2,14,22,21,26,24/E:(1,2)/CRV:22+1/rA:27cCN+CCCCCCCCCCCOCCCCCCOOCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s9;s22;s8;s24;s7s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24NO5+
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:-19.5195
Area:486.416
Solvation:-31.6799
Coulombic:-11.4642
Bond Count [?]
All:30
Single:23
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:370.419
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.58
LogP (Chemaxon):-1.62

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Descriptor Annotations

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