ChemDB: Chemical Search
Download
Chemical ID: 4351983
Chemical ID:
4351983
Name [?]:
4-(benzothiazol-2-ylmethyl)-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)Cc3nc4ccccc4s3
InChi [?]:
InChI=1/C16H11N3OS/c20-16-11-6-2-1-5-10(11)13(18-19-16)9-15-17-12-7-3-4-8-14(12)21-15/h1-8H,9H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,6,3,16,19,12,5,4,15,7,20,13,10,14,8,9,11,21/rA:21nCCCCCCCNNCOCCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26183 |
Area: | 470.567 |
Solvation: | -2.50235 |
Coulombic: | -27.1122 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 293.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.52 |
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 |
---|