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Chemical ID: 6501192
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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