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Chemical ID: 6713925
Chemical ID:
6713925
Name [?]:
2-benzyl-3-oxo-isoindoline-4-carboxylate
SMILES [?]:
c1ccc(cc1)CN2Cc3cccc(c3C2=O)C(=O)[O-]
InChi [?]:
InChI=1/C16H13NO3/c18-15-14-12(7-4-8-13(14)16(19)20)10-17(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,11,13,7,9,4,10,14,15,16,18,8,17,19,20/E:(2,3)(5,6)(19,20)/rA:20nCCCCCCCNCCCCCCCCOCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s8s15;d16;s14;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12NO3- |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.2303 |
Area: | 437.408 |
Solvation: | -46.1655 |
Coulombic: | -14.2276 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.271 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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