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Chemical ID: 7193546
Chemical ID:
7193546
Name [?]:
ethyl 3H-isoindole-1-carboxylate
SMILES [?]:
CCOC(=O)C1=NCc2c1cccc2
InChi [?]:
InChI=1/C11H11NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h3-6H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,11,8,9,10,6,4,7,5,3/rA:14nCCOCOCNCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO2 |
All Atoms: | 25 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17401 |
Area: | 365.35 |
Solvation: | -1.95974 |
Coulombic: | -27.8427 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.211 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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