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Chemical ID: 7194547
Chemical ID:
7194547
Name [?]:
2-(3-chlorophenyl)ethyl-(3-pyridylmethyl)ammonium
SMILES [?]:
c1cc(cc(c1)Cl)CC[NH2+]Cc2cccnc2
InChi [?]:
InChI=1/C14H15ClN2/c15-14-5-1-3-12(9-14)6-8-17-11-13-4-2-7-16-10-13/h1-5,7,9-10,17H,6,8,11H2/p+1
InChi Info:
AuxInfo=1/1/N:1,14,2,13,6,8,15,9,4,17,11,3,12,5,7,16,10/rA:17nCCCCCCClCCN+CCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16ClN2+ |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.1769 |
Area: | 464.307 |
Solvation: | -36.7845 |
Coulombic: | 31.2867 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 247.743 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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