Chemical ID: 4810344

c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)Cl)Cl
Chemical ID:
4810344
Name [?]:
7-(3-chlorophenyl)-4-(3,4-dichlorophenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
c1cc(cc(c1)Cl)c2nnc3n2N=C(CS3)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C16H9Cl3N4S/c17-11-3-1-2-10(6-11)15-20-21-16-23(15)22-14(8-24-16)9-4-5-12(18)13(19)7-9/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,4,22,15,17,3,5,20,21,14,8,11,7,24,23,9,10,13,12,16/rA:24nCCCCCCClCNNCNNCCSCCCCCCClCl/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:C16H9Cl3N4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.7623
Area:539.453
Solvation:-1.72397
Coulombic:-14.9264
Bond Count [?]
All:27
Single:18
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:395.694
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.89
LogP (Chemaxon):4.88

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