Chemical ID: 3990167

c1ccc(cc1)CCN2C(=O)c3ccc(cc3C2=O)C(=O)O
Chemical ID:
3990167
Name [?]:
1,3-dioxo-2-phenethyl-isoindoline-5-carboxylic acid
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)
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:C17H13NO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.26271
Area:499.294
Solvation:-3.21964
Coulombic:-55.0037
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:295.289
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.62
LogP (Chemaxon):2.17

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Descriptor Annotations

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