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Chemical ID: 3990967
Chemical ID:
3990967
Name [?]:
1-isopentylindoline-2,3-dione
SMILES [?]:
CC(C)CCN1c2ccccc2C(=O)C1=O
InChi [?]:
InChI=1/C13H15NO2/c1-9(2)7-8-14-11-6-4-3-5-10(11)12(15)13(14)16/h3-6,9H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,9,11,8,4,5,2,12,7,13,15,6,14,16/E:(1,2)/rA:16nCCCCCNCCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;d13;s6s13;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10639 |
Area: | 403.776 |
Solvation: | -1.988 |
Coulombic: | -28.9191 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 217.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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