Chemical ID: 4899774

CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)Br
Chemical ID:
4899774
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)Br
InChi [?]:
InChI=1/C22H16BrN3O3S/c1-3-16-24-25-22(30-16)26-18(12-5-7-13(23)8-6-12)17-19(27)14-10-11(2)4-9-15(14)29-20(17)21(26)28/h4-10,18H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,16,25,29,26,28,17,14,15,24,27,13,18,3,10,9,11,20,21,6,30,4,5,8,12,22,19,7/E:(5,6)(7,8)/rA:30cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCBr/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16BrN3O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.4188
Area:627.755
Solvation:-3.27509
Coulombic:-39.9221
Bond Count [?]
All:34
Single:23
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:482.351
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.98
LogP (Chemaxon):4.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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