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Chemical ID: 4776692
Chemical ID:
4776692
Name [?]:
1-[(4-ethylphenyl)aminomethyl]indoline-2,3-dione
SMILES [?]:
CCc1ccc(cc1)NCN2c3ccccc3C(=O)C2=O
InChi [?]:
InChI=1/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,4,8,5,7,10,3,6,17,12,18,20,9,11,19,21/E:(7,8)(9,10)/rA:21nCCCCCCCCNCNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s18;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17818 |
Area: | 471.809 |
Solvation: | -2.61705 |
Coulombic: | -40.2648 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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