Chemical ID: 5691219

CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(c(c3)C)Br
Chemical ID:
5691219
Name [?]:
N-(4-bromo-3-methyl-phenyl)-3-butyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(c(c3)C)Br
InChi [?]:
InChI=1/C20H20BrN3O2/c1-3-4-11-24-20(26)16-8-6-5-7-15(16)18(23-24)19(25)22-14-9-10-17(21)13(2)12-14/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,3,11,10,12,9,20,21,4,24,23,19,13,8,22,14,16,6,26,18,15,5,17,7/rA:26nCCCCNCOCCCCCCCNCONCCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20BrN3O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.6993
Area:584.274
Solvation:-1.90755
Coulombic:-40.981
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:414.296
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.13
LogP (Chemaxon):4.73

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