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Chemical ID: 6673153
Chemical ID:
6673153
Name [?]:
1-(p-tolyl)isoquinoline
SMILES [?]:
Cc1ccc(cc1)c2c3ccccc3ccn2
InChi [?]:
InChI=1/C16H13N/c1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,10,3,7,4,6,15,16,2,14,5,9,8,17/E:(6,7)(8,9)/rA:17nCCCCCCCCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51303 |
Area: | 397.262 |
Solvation: | -1.41853 |
Coulombic: | -8.21541 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 219.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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