Chemical ID: 3941396

CC(=O)N1CCN(CC1)c2c3c(c(ns3)c4ccccc4)ncn2
Chemical ID:
3941396
Name [?]:
1-[4-(7-phenyl-9-thia-3,5,8-triazabicyclo[4.3.0]nona-2,4,7,10-tetraen-2-yl)piperazin-1-yl]ethanone
SMILES [?]:
CC(=O)N1CCN(CC1)c2c3c(c(ns3)c4ccccc4)ncn2
InChi [?]:
InChI=1/C17H17N5OS/c1-12(23)21-7-9-22(10-8-21)17-16-15(18-11-19-17)14(20-24-16)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,5,9,6,8,23,2,16,13,12,11,10,22,24,14,4,7,3,15/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCONCCNCCCCCCNSCCCCCCNCN/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s12;d22;d10s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N5OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.87397
Area:521.168
Solvation:-3.15523
Coulombic:-37.071
Bond Count [?]
All:27
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:339.416
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.36
LogP (Chemaxon):2.48

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