Chemical ID: 5751940

CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccccc3C
Chemical ID:
5751940
Name [?]:
3-butyl-N-(o-tolyl)-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C20H21N3O2/c1-3-4-13-23-20(25)16-11-7-6-10-15(16)18(22-23)19(24)21-17-12-8-5-9-14(17)2/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,25,2,3,22,11,10,21,23,12,9,20,4,24,13,8,19,14,16,6,18,15,5,17,7/rA:25nCCCCNCOCCCCCCCNCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.939
Area:554.539
Solvation:-1.9245
Coulombic:-41.3013
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.4
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.33
LogP (Chemaxon):3.29

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