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Chemical ID: 5660348
Chemical ID:
5660348
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C18H17ClN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,4,5,15,14,8,16,19,3,9,7,6,12,10,22,13,11,2/E:(2,3)(4,5)/rA:22cCOCCCCCCCCNCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;s12;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN2O+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.5916 |
Area: | 498.954 |
Solvation: | -36.0655 |
Coulombic: | 17.7652 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.801 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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