ChemDB: Chemical Search
Download
Chemical ID: 5743320
Chemical ID:
5743320
Name [?]:
4-[4-(2-hydroxyethyl-methyl-amino)-3-nitro-phenyl]-2H-phthalazin-1-one
SMILES [?]:
CN(CCO)c1ccc(cc1N(=O)=O)c2c3ccccc3c(=O)[nH]n2
InChi [?]:
InChI=1/C17H16N4O4/c1-20(8-9-22)14-7-6-11(10-15(14)21(24)25)16-12-4-2-3-5-13(12)17(23)19-18-16/h2-7,10,22H,8-9H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,8,7,3,4,10,9,16,21,6,11,15,22,25,24,2,12,5,23,13,14/E:(24,25)/CRV:21.5/rA:25cCNCCOCCCCCCNOOCCCCCCCCONN/rB:s1;s2;s3;s4;s2;s6;d7;s8;d9;d6s10;s11;d12;d12;s9;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;d15s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.13487 |
Area: | 516.836 |
Solvation: | -11.786 |
Coulombic: | -51.9396 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.72 |
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 |
---|