ChemDB: Chemical Search
Download
Chemical ID: 4089641
Chemical ID:
4089641
Name [?]:
4-[[(4-benzyloxyphenyl)carbamoylformyl]aminoiminomethyl]benzoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)NC(=O)C(=O)NN=Cc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C23H19N3O5/c27-21(22(28)26-24-14-16-6-8-18(9-7-16)23(29)30)25-19-10-12-20(13-11-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27)(H,26,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,24,28,25,27,11,13,10,14,22,7,23,4,26,12,9,16,18,29,21,15,20,17,19,30,31,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/rA:31nCCCCCCCOCCCCCCNCOCONNCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5462 |
Area: | 670.864 |
Solvation: | -5.22544 |
Coulombic: | -80.6247 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.414 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.26 |
LogP (Chemaxon): | 4.02 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|