Chemical ID: 6445733

COc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC(=O)c3ccccc3)OC
Chemical ID:
6445733
Name [?]:
[2-methoxy-5-[(4-methoxybenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OC(=O)c3ccccc3)OC
InChi [?]:
InChI=1/C23H20N2O5/c1-28-19-11-9-17(10-12-19)22(26)25-24-15-16-8-13-20(29-2)21(14-16)30-23(27)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,26,25,27,24,28,15,5,7,4,8,16,19,13,14,6,23,3,17,18,9,21,12,11,10,22,2,29,20/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCOCCCCCCCONNCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s17;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.64121
Area:641.146
Solvation:-6.38743
Coulombic:-55.2154
Bond Count [?]
All:32
Single:20
Double:12
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:404.415
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.06
LogP (Chemaxon):3.97

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