Chemical ID: 4423109

CCOC(=O)c1ccc(cc1)N2Cc3ccccc3C2
Chemical ID:
4423109
Name [?]:
ethyl 4-isoindolin-2-ylbenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N2Cc3ccccc3C2
InChi [?]:
InChI=1/C17H17NO2/c1-2-20-17(19)13-7-9-16(10-8-13)18-11-14-5-3-4-6-15(14)12-18/h3-10H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,15,18,7,11,8,10,13,20,6,14,19,9,4,12,5,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:20nCCOCOCCCCCCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17NO2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.59934
Area:470.9
Solvation:-2.17316
Coulombic:-28.4701
Bond Count [?]
All:22
Single:15
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:267.322
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.99
LogP (Chemaxon):3.71

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