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Chemical ID: 7114358
Chemical ID:
7114358
Name [?]:
1-butyl-5-chloro-indoline-2,3-dione
SMILES [?]:
CCCCN1c2ccc(cc2C(=O)C1=O)Cl
InChi [?]:
InChI=1/C12H12ClNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,7,4,10,9,11,6,12,14,16,5,13,15/rA:16nCCCCNCCCCCCCOCOCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s5s12;d14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12ClNO2 |
All Atoms: | 28 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42677 |
Area: | 423.578 |
Solvation: | -2.16269 |
Coulombic: | -28.164 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 237.682 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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