Chemical ID: 4683462

c1ccc(cc1)C(=O)NC(CC(=O)O)C(=O)O
Chemical ID:
4683462
Name [?]:
2-benzamidobutanedioic acid
SMILES [?]:
c1ccc(cc1)C(=O)NC(CC(=O)O)C(=O)O
InChi [?]:
InChI=1/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,4,10,12,7,15,9,13,14,8,16,17/E:(2,3)(4,5)(13,14)(16,17)/rA:17cCCCCCCCONCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s12;s10;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11NO5
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:6.36314
Area:418.62
Solvation:-4.10234
Coulombic:-73.6825
Bond Count [?]
All:17
Single:11
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:237.209
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:0.45
LogP (Chemaxon):0.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue