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Chemical ID: 4854396
Chemical ID:
4854396
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br)C
InChi [?]:
InChI=1/C22H15BrN2O3S/c1-11-12(2)29-22(24-11)25-18(13-7-9-14(23)10-8-13)17-19(26)15-5-3-4-6-16(15)28-20(17)21(25)27/h3-10,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,14,15,13,16,23,27,24,26,2,3,22,25,12,17,9,8,10,19,20,5,28,6,7,11,21,18,4/E:(7,8)(9,10)/rA:29cCCCSCNNCCCOCCCCCCOCCOCCCCCCBrC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5666 |
Area: | 595.523 |
Solvation: | -3.32145 |
Coulombic: | -41.0251 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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