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Chemical ID: 7423456
Chemical ID:
7423456
Name [?]:
8-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenyl)-5,7,9-triazabicyclo[4.4.0]deca-7,11-diene-4,10-dione
SMILES [?]:
c1cc(ccc1CSc2[nH]c(=O)c3c(n2)NC(=O)CC3c4ccc(cc4)O)Cl
InChi [?]:
InChI=1/C20H16ClN3O3S/c21-13-5-1-11(2-6-13)10-28-20-23-18-17(19(27)24-20)15(9-16(26)22-18)12-3-7-14(25)8-4-12/h1-8,15,25H,9-10H2,(H2,22,23,24,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,22,26,2,4,23,25,19,7,6,21,3,24,20,17,13,14,11,9,28,16,15,10,27,18,12,8/E:(1,2)(3,4)(5,6)(7,8)/rA:28cCCCCCCCSCNCOCCNNCOCCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s11;d13;d9s14;s14;s16;d17;s17;s13s19;s20;s21;d22;s23;d24;d21s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClN3O3S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9594 |
Area: | 608.899 |
Solvation: | -4.26312 |
Coulombic: | -63.3748 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 413.878 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.26 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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