Chemical ID: 7314355

CC(C(=O)c1ccc(c(c1)F)F)Sc2nnc3n2c4ccccc4c(=O)n3CC=C
Chemical ID:
7314355
Name [?]:
None
SMILES [?]:
CC(C(=O)c1ccc(c(c1)F)F)Sc2nnc3n2c4ccccc4c(=O)n3CC=C
InChi [?]:
InChI=1/C21H16F2N4O2S/c1-3-10-26-19(29)14-6-4-5-7-17(14)27-20(26)24-25-21(27)30-12(2)18(28)13-8-9-15(22)16(23)11-13/h3-9,11-12H,1,10H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,22,21,23,20,6,7,28,10,2,5,24,8,9,19,3,25,17,14,12,11,16,15,27,18,4,26,13/rA:30cCCCOCCCCCCFFSCNNCNCCCCCCCONCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;s2;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;d25;s17s25;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16F2N4O2S
All Atoms:46
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.2714
Area:601.855
Solvation:-4.77494
Coulombic:-47.777
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:426.44
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.54
LogP (Chemaxon):4.02

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