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Chemical ID: 6832249
Chemical ID:
6832249
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CC[NH+]2Cc3cc(c4ccc[nH+]c4c3OC2)Cl
InChi [?]:
InChI=1/C19H17ClN2O/c20-17-11-15-12-22(10-8-14-5-2-1-3-6-14)13-23-19(15)18-16(17)7-4-9-21-18/h1-7,9,11H,8,10,12-13H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,16,3,5,15,7,17,8,12,10,22,4,11,14,13,19,20,23,18,9,21/E:(2,3)(5,6)/rA:23cCCCCCCCCN+CCCCCCCCN+CCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;s9s21;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN2O+2 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -80.7671 |
Area: | 519.21 |
Solvation: | -93.7473 |
Coulombic: | 63.486 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.82 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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