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Chemical ID: 5626103
Chemical ID:
5626103
Name [?]:
3-[(2,5-dimethylphenyl)methylene]-1-methyl-indolin-2-one
SMILES [?]:
Cc1ccc(c(c1)C=C2c3ccccc3N(C2=O)C)C
InChi [?]:
InChI=1/C18H17NO/c1-12-8-9-13(2)14(10-12)11-16-15-6-4-5-7-17(15)19(3)18(16)20/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,12,13,11,14,3,4,7,8,2,5,6,10,9,15,17,16,18/rA:20nCCCCCCCCCCCCCCCNCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48106 |
Area: | 445.046 |
Solvation: | -1.6451 |
Coulombic: | -19.6162 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 263.334 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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