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Chemical ID: 7222422
Chemical ID:
7222422
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccc(cc5Cl)Br)C
InChi [?]:
InChI=1/C20H14BrClN4O2S/c1-10-11(2)29-20-17(10)19-24-18(25-26(19)9-23-20)16-6-4-13(28-16)8-27-15-5-3-12(21)7-14(15)22/h3-7,9H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,23,16,22,15,25,19,12,2,3,24,17,26,21,14,6,9,7,5,28,27,13,8,10,11,20,18,4/rA:29nCCCSCCCNCNNCNCCCCOCOCCCCCCClBrC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;d14;s15;d16;s14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14BrClN4O2S |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4434 |
Area: | 654.654 |
Solvation: | -3.92296 |
Coulombic: | -34.5018 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 489.774 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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