ChemDB: Chemical Search
Download
Chemical ID: 5574865
Chemical ID:
5574865
Name [?]:
N-(2-methylbenzothiazol-6-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILES [?]:
Cc1nc2ccc(cc2s1)NC(=O)c3c4ccccc4c(=O)[nH]n3
InChi [?]:
InChI=1/C17H12N4O2S/c1-9-18-13-7-6-10(8-14(13)24-9)19-17(23)15-11-4-2-3-5-12(11)16(22)21-20-15/h2-8H,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,6,5,8,2,7,15,20,4,9,14,21,12,3,11,24,23,22,13,10/rA:24nCCNCCCCCCSNCOCCCCCCCCONN/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s7;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;d14s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5263 |
Area: | 517.368 |
Solvation: | -2.40787 |
Coulombic: | -48.727 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.73 |
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 |
---|