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Chemical ID: 4262509

Chemical ID:

4262509

Name [?]:

2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoic acid

SMILES [?]:

c1ccc(cc1)CC(C(=O)O)N2C(=O)c3ccccc3C2=O

InChi [?]:

InChI=1/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,6,17,18,3,5,16,19,7,4,15,20,8,13,21,9,12,14,22,10,11/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(19,20)(21,22)/rA:22cCCCCCCCCCOONCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s8;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.31249
Area:	463.14
Solvation:	-3.26602
Coulombic:	-54.9882

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:	2.49
LogP (Chemaxon):	2.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value