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Chemical ID: 5670758
Chemical ID:
5670758
Name [?]:
None
SMILES [?]:
COc1ccc(cc1C[NH+]2CCOCC2)C3c4c(c5ccccc5[nH]4)CCN3
InChi [?]:
InChI=1/C23H27N3O2/c1-27-21-7-6-16(14-17(21)15-26-10-12-28-13-11-26)22-23-19(8-9-24-22)18-4-2-3-5-20(18)25-23/h2-7,14,22,24-25H,8-13,15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,5,4,26,27,11,15,12,14,7,9,6,8,19,18,24,3,16,17,28,25,10,2,13/E:(10,11)(12,13)/rA:28cCOCCCCCCCN+CCOCCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s6;s16;d17;s18;s19;d20;s21;d22;d19s23;s17s24;s18;s26;s16s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N3O2+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -16.7556 |
Area: | 585.958 |
Solvation: | -31.4045 |
Coulombic: | -7.91601 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.487 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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