Chemical ID: 5271422

Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccccc5)C
Chemical ID:
5271422
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccccc5)C
InChi [?]:
InChI=1/C22H15BrN2O3S/c1-11-12(2)29-22(24-11)25-18(13-6-4-3-5-7-13)17-19(26)15-10-14(23)8-9-16(15)28-20(17)21(25)27/h3-10,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,26,25,27,24,28,15,16,13,2,3,23,14,12,17,9,8,10,19,20,5,22,6,7,11,21,18,4/E:(4,5)(6,7)/rA:29cCCCSCNNCCCOCCCCCCOCCOBrCCCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15BrN2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.5019
Area:595.756
Solvation:-3.39198
Coulombic:-40.5783
Bond Count [?]
All:33
Single:22
Double:11
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:467.336
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.76
LogP (Chemaxon):4.56

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Descriptor Annotations

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