Chemical ID: 4888318

c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)O)O
Chemical ID:
4888318
Name [?]:
4-[7-(3-chlorophenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-trien-4-yl]benzene-1,2-diol
SMILES [?]:
c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)O)O
InChi [?]:
InChI=1/C16H11ClN4O2S/c17-11-3-1-2-10(6-11)15-18-19-16-21(15)20-12(8-24-16)9-4-5-13(22)14(23)7-9/h1-7,22-23H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,4,22,15,17,3,5,14,20,21,8,11,7,9,10,13,12,24,23,16/rA:24nCCCCCCClCNNCNNCCSCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11ClN4O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.10028
Area:515.418
Solvation:-3.78517
Coulombic:-45.0347
Bond Count [?]
All:27
Single:18
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:358.803
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.26
LogP (Chemaxon):3.28

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