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Chemical ID: 7161629
Chemical ID:
7161629
Name [?]:
2-[(4-ethoxy-3-methoxy-phenyl)methylene]indolin-3-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)c3ccccc3N2
InChi [?]:
InChI=1/C18H17NO3/c1-3-22-16-9-8-12(11-17(16)21-2)10-15-18(20)13-6-4-5-7-14(13)19-15/h4-11,19H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,18,19,17,20,6,5,12,8,7,16,21,13,4,9,14,22,15,10,3/rA:22nCCOCCCCCCOCCCCOCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50079 |
Area: | 502.949 |
Solvation: | -5.07295 |
Coulombic: | -36.1315 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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