ChemDB: Chemical Search
Download
Chemical ID: 7090386
Chemical ID:
7090386
Name [?]:
3-[3-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]prop-2-enoic acid
SMILES [?]:
Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)C=CC(=O)O
InChi [?]:
InChI=1/C18H16N2O2/c1-12-3-6-14(7-4-12)18-15(8-10-17(21)22)20-11-13(2)5-9-16(20)19-18/h3-11H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,17,3,7,13,4,6,18,14,19,11,2,12,5,9,15,20,8,16,10,21,22/E:(3,4)(6,7)(21,22)/rA:22nCCCCCCCCCNCCCCCNCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90113 |
Area: | 493.677 |
Solvation: | -2.44079 |
Coulombic: | -39.9025 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.79 |
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 |
---|