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Chemical ID: 3990970
Chemical ID:
3990970
Name [?]:
1-butylindoline-2,3-dione
SMILES [?]:
CCCCN1c2ccccc2C(=O)C1=O
InChi [?]:
InChI=1/C12H13NO2/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)12(13)15/h4-7H,2-3,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,9,8,10,7,4,11,6,12,14,5,13,15/rA:15nCCCCNCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s5s12;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70689 |
Area: | 388.104 |
Solvation: | -1.99571 |
Coulombic: | -28.6539 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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