Chemical ID: 6501192

C[NH+]1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
Chemical ID:
6501192
Name [?]:
None
SMILES [?]:
C[NH+]1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)OC)OC)OC)OCO3
InChi [?]:
InChI=1/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,23,27,14,15,4,3,6,29,5,13,16,7,10,18,11,12,17,8,9,19,2,20,24,22,26,30,28,21/rA:30cCN+CCCCCCCCCCCCCCCCCOOOCOCOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s19;s17;s22;s16;s24;s9;s26;s8;s28;s7s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24NO7+
All Atoms:30
Heavy Atoms:30
Chiral Atoms:3
ZAP Information [?]
Total:-23.3462
Area:546.162
Solvation:-37.0002
Coulombic:-23.7242
Bond Count [?]
All:34
Single:27
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:414.428
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.49
LogP (Chemaxon):2.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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