Chemical ID: 5743320

CN(CCO)c1ccc(cc1N(=O)=O)c2c3ccccc3c(=O)[nH]n2
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue