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Chemical ID: 6853165
Chemical ID:
6853165
Name [?]:
2-(p-tolyl)-1H-isoquinolin-3-amine
SMILES [?]:
Cc1ccc(cc1)N2Cc3ccccc3C=C2N
InChi [?]:
InChI=1/C16H16N2/c1-12-6-8-15(9-7-12)18-11-14-5-3-2-4-13(14)10-16(18)17/h2-10H,11,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,3,7,4,6,16,9,2,15,10,5,17,18,8/E:(6,7)(8,9)/rA:18nCCCCCCCNCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s8d16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04907 |
Area: | 421.954 |
Solvation: | -1.49979 |
Coulombic: | -24.6208 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.312 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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