Chemical ID: 4256658

C1C=CCC2C1C(=O)N(C2=O)CCCC(=O)O
Chemical ID:
4256658
Name [?]:
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILES [?]:
C1C=CCC2C1C(=O)N(C2=O)CCCC(=O)O
InChi [?]:
InChI=1/C12H15NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,8-9H,3-7H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,3,13,1,4,14,12,6,5,15,7,10,9,16,17,8,11/E:(1,2)(4,5)(8,9)(11,12)(14,15)(16,17)/rA:17cCCCCCCCONCOCCCCOO/rB:s1;d2;s3;s4;s1s5;s6;d7;s7;s5s9;d10;s9;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15NO4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:2
ZAP Information [?]
Total:6.96894
Area:420.714
Solvation:-3.54891
Coulombic:-49.5133
Bond Count [?]
All:18
Single:14
Double:4
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:237.252
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:-0.06
LogP (Chemaxon):0.3

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Descriptor Annotations

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