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Chemical ID: 4664839
Chemical ID:
4664839
Name [?]:
2-butylisoindoline
SMILES [?]:
CCCCN1Cc2ccccc2C1
InChi [?]:
InChI=1/C12H17N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h4-7H,2-3,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,9,10,8,11,4,6,13,7,12,5/E:(4,5)(6,7)(9,10)(11,12)/rA:13nCCCCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s5s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01625 |
Area: | 362.412 |
Solvation: | -1.04404 |
Coulombic: | -7.22613 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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