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Chemical ID: 4743997
Chemical ID:
4743997
Name [?]:
3-[(2,5-dimethoxyphenyl)methylene]indolin-2-one
SMILES [?]:
COc1ccc(c(c1)C=C2c3ccccc3NC2=O)OC
InChi [?]:
InChI=1/C17H15NO3/c1-20-12-7-8-16(21-2)11(9-12)10-14-13-5-3-4-6-15(13)18-17(14)19/h3-10H,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,13,14,12,15,4,5,8,9,7,3,11,10,16,6,18,17,19,2,20/rA:21nCOCCCCCCCCCCCCCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;s11;d12;s13;d14;d11s15;s16;s10s17;d18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.10049 |
Area: | 455.158 |
Solvation: | -4.27847 |
Coulombic: | -36.7353 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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