Chemical ID: 3967027

CC(c1ccc(cc1)N2Cc3ccccc3C2=O)C(=O)O
Chemical ID:
3967027
Name [?]:
2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid
SMILES [?]:
CC(c1ccc(cc1)N2Cc3ccccc3C2=O)C(=O)O
InChi [?]:
InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,4,8,5,7,10,2,3,11,6,16,17,19,9,18,20,21/E:(6,7)(8,9)(20,21)/rA:21cCCCCCCCCNCCCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s9s16;d17;s2;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15NO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:8.61401
Area:467.061
Solvation:-3.06252
Coulombic:-44.8489
Bond Count [?]
All:23
Single:15
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:281.306
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.46
LogP (Chemaxon):2.8

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Descriptor Annotations

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