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Chemical ID: 5820984
Chemical ID:
5820984
Name [?]:
2-butyl-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILES [?]:
CCCCN1C(C2=C(C1=O)CCCC2)O
InChi [?]:
InChI=1/C12H19NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h11,14H,2-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,13,12,14,11,4,7,8,6,9,5,15,10/rA:15cCCCCNCCCCOCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s11;s12;s7s13;s6;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.46841 |
Area: | 391.835 |
Solvation: | -2.32746 |
Coulombic: | -34.5471 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 209.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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