Chemical ID: 4153702

Cc1ccc(cc1)OCCCC(=O)Nc2ccccc2C(=O)O
Chemical ID:
4153702
Name [?]:
2-[4-(4-methylphenoxy)butanoylamino]benzoic acid
SMILES [?]:
Cc1ccc(cc1)OCCCC(=O)Nc2ccccc2C(=O)O
InChi [?]:
InChI=1/C18H19NO4/c1-13-8-10-14(11-9-13)23-12-4-7-17(20)19-16-6-3-2-5-15(16)18(21)22/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,17,10,19,16,11,3,7,4,6,9,2,5,20,15,12,21,14,13,22,23,8/E:(8,9)(10,11)(21,22)/rA:23nCCCCCCCOCCCCONCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19NO4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.46086
Area:538.565
Solvation:-4.00327
Coulombic:-56.0525
Bond Count [?]
All:24
Single:16
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:313.348
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.89
LogP (Chemaxon):3.94

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