Chemical ID: 6822237

CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
Chemical ID:
6822237
Name [?]:
None
SMILES [?]:
CC(C)c1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C22H16BrN3O3S/c1-11(2)20-24-25-22(30-20)26-17(12-7-9-13(23)10-8-12)16-18(27)14-5-3-4-6-15(14)29-19(16)21(26)28/h3-11,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,17,15,18,25,29,26,28,2,24,27,14,19,11,10,12,21,4,22,7,30,5,6,9,13,23,20,8/E:(1,2)(7,8)(9,10)/rA:30cCCCCNNCSNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s2;d4;s5;d6;s4s7;s7;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16BrN3O3S
All Atoms:46
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.3258
Area:623.298
Solvation:-3.25669
Coulombic:-40.6169
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:4.84
LogP (Chemaxon):4.53

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Descriptor Annotations

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