Chemical ID: 5654384

c1cc2c(c(c1)N(=O)=O)C(=O)N(C2=O)CCC(=O)O
Chemical ID:
5654384
Name [?]:
3-(4-nitro-1,3-dioxo-isoindolin-2-yl)propanoic acid
SMILES [?]:
c1cc2c(c(c1)N(=O)=O)C(=O)N(C2=O)CCC(=O)O
InChi [?]:
InChI=1/C11H8N2O6/c14-8(15)4-5-12-10(16)6-2-1-3-7(13(18)19)9(6)11(12)17/h1-3H,4-5H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,15,3,5,17,4,13,10,12,7,18,19,14,11,8,9/E:(14,15)(18,19)/CRV:13.5/rA:19nCCCCCCNOOCONCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s4;d10;s10;s3s12;d13;s12;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H8N2O6
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:0.170177
Area:428.387
Solvation:-10.5395
Coulombic:-57.5345
Bond Count [?]
All:20
Single:12
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:264.191
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.57
LogP (Chemaxon):0.3

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Descriptor Annotations

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