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Chemical ID: 5419606
Chemical ID:
5419606
Name [?]:
1-methyl-3-[(4-tert-butylphenyl)methylene]indolin-2-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)C=C2c3ccccc3N(C2=O)C
InChi [?]:
InChI=1/C20H21NO/c1-20(2,3)15-11-9-14(10-12-15)13-17-16-7-5-6-8-18(16)21(4)19(17)22/h5-13H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,15,16,14,17,7,9,6,10,11,8,5,13,12,18,20,2,19,21/E:(1,2,3)(9,10)(11,12)/rA:22nCCCCCCCCCCCCCCCCCCNCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5546 |
Area: | 487.921 |
Solvation: | -1.6434 |
Coulombic: | -20.6698 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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