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Chemical ID: 6835350
Chemical ID:
6835350
Name [?]:
1,3-dioxo-2-phenethyl-isoindoline-5-carboxylate
SMILES [?]:
c1ccc(cc1)CCN2C(=O)c3ccc(cc3C2=O)C(=O)[O-]
InChi [?]:
InChI=1/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,13,7,8,16,4,15,12,17,10,18,20,9,11,19,21,22/E:(2,3)(4,5)(21,22)/rA:22nCCCCCCCCNCOCCCCCCCOCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;s15;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12NO4- |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.7357 |
Area: | 497.219 |
Solvation: | -42.1661 |
Coulombic: | -30.5609 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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