Chemical ID: 4403953

Cc1cc(c(n1c2ccc(c(c2)Cl)Br)C)C=c3c(=O)n4c5ccccc5nc4s3
Chemical ID:
4403953
Name [?]:
None
SMILES [?]:
Cc1cc(c(n1c2ccc(c(c2)Cl)Br)C)C=c3c(=O)n4c5ccccc5nc4s3
InChi [?]:
InChI=1/C22H15BrClN3OS/c1-12-9-14(13(2)26(12)15-7-8-16(23)17(24)11-15)10-20-21(28)27-19-6-4-3-5-18(19)25-22(27)29-20/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,24,23,25,22,8,9,3,16,12,2,5,4,7,10,11,26,21,17,18,28,14,13,27,6,20,19,29/rA:29nCCCCCNCCCCCCClBrCCCCONCCCCCCNCS/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s10;s5;s4;w16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s20d27;s17s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15BrClN3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.6053
Area:626.065
Solvation:-2.0463
Coulombic:-29.9259
Bond Count [?]
All:33
Single:22
Double:11
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:484.797
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.25
LogP (Chemaxon):6.06

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