Chemical ID: 6840816

C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cccs4)C(=O)N
Chemical ID:
6840816
Name [?]:
8-(4-chlorophenyl)-4-methylene-2-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C17H14ClN5OS/c1-9-13(15(19)24)14(12-3-2-8-25-12)23-17(20-9)21-16(22-23)10-4-6-11(18)7-5-10/h2-8,13-14H,1H2,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,11,15,12,14,21,2,10,13,18,3,4,23,8,6,16,25,17,7,9,5,24,22/E:(4,5)(6,7)/rA:25cCCCCNCNCNCCCCCCClNCCCCSCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s13;s2s6;s4;d18;s19;d20;s18s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14ClN5OS
All Atoms:39
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:11.2093
Area:551.308
Solvation:-2.57339
Coulombic:-52.187
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:371.845
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.76
LogP (Chemaxon):2.31

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