Chemical ID: 6868883

c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)[O-]
Chemical ID:
6868883
Name [?]:
4-[(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)methyl]benzoate
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,18,15,17,12,10,13,16,5,4,8,19,7,9,20,21,11/E:(5,6)(7,8)(19,20)/rA:21nCCCCCCNCOCOCCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12NO4-
All Atoms:33
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:-34.4856
Area:454.0
Solvation:-45.8356
Coulombic:-25.4768
Bond Count [?]
All:23
Single:15
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:282.271
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.64
LogP (Chemaxon):1.89

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