Chemical ID: 7423456

c1cc(ccc1CSc2[nH]c(=O)c3c(n2)NC(=O)CC3c4ccc(cc4)O)Cl
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

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