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Chemical ID: 5527822
Chemical ID:
5527822
Name [?]:
N-[(2-chloro-3-quinolyl)methyleneamino]aniline
SMILES [?]:
c1ccc(cc1)NN=Cc2cc3ccccc3nc2Cl
InChi [?]:
InChI=1/C16H12ClN3/c17-16-13(10-12-6-4-5-9-15(12)19-16)11-18-20-14-7-2-1-3-8-14/h1-11,20H
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,13,3,5,16,11,9,12,10,4,17,19,20,8,18,7/E:(2,3)(7,8)/rA:20nCCCCCCNNCCCCCCCCCNCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;w8;s9;s10;d11;s12;d13;s14;d15;s12s16;d17;d10s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85618 |
Area: | 469.245 |
Solvation: | -1.87496 |
Coulombic: | -18.39 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.739 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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