Chemical ID: 4592903

c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCc5ccc(cc5)Br
Chemical ID:
4592903
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCc5ccc(cc5)Br
InChi [?]:
InChI=1/C23H17BrN4S/c24-18-12-10-17(11-13-18)15-29-23-25-22-21(26-27-23)19-8-4-5-9-20(19)28(22)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,24,28,25,27,7,22,4,23,26,14,9,15,16,18,29,17,20,19,8,21/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCCNCCCCCCCCNCNNSCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrN4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.9883
Area:630.437
Solvation:-1.77257
Coulombic:-23.3763
Bond Count [?]
All:33
Single:21
Double:12
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:461.378
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:6.8
LogP (Chemaxon):7.03

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