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Chemical ID: 7222506
Chemical ID:
7222506
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccccc5Br)C
InChi [?]:
InChI=1/C20H15BrN4O2S/c1-11-12(2)28-20-17(11)19-23-18(24-25(19)10-22-20)16-8-7-13(27-16)9-26-15-6-4-3-5-14(15)21/h3-8,10H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,24,23,25,22,16,15,19,12,2,3,17,26,21,14,6,9,7,5,27,13,8,10,11,20,18,4/rA:28nCCCSCCCNCNNCNCCCCOCOCCCCCCBrC/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;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15BrN4O2S |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6441 |
Area: | 619.7 |
Solvation: | -3.84836 |
Coulombic: | -34.7599 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 455.329 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.7 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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