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Chemical ID: 6741487
Chemical ID:
6741487
Name [?]:
2-(5-chloro-2-methyl-phenyl)-5,6-dimethyl-isoindoline
SMILES [?]:
Cc1ccc(cc1N2Cc3cc(c(cc3C2)C)C)Cl
InChi [?]:
InChI=1/C17H18ClN/c1-11-4-5-16(18)8-17(11)19-9-14-6-12(2)13(3)7-15(14)10-19/h4-8H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,18,3,4,14,11,6,16,9,2,13,12,15,10,5,7,19,8/E:(2,3)(6,7)(9,10)(12,13)(14,15)/rA:19nCCCCCCCNCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89403 |
Area: | 453.982 |
Solvation: | -1.45551 |
Coulombic: | -8.6416 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 271.784 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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