Chemical ID: 6840851

Cc1cccc(c1)C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
Chemical ID:
6840851
Name [?]:
3-methylene-5-(m-tolyl)-8-(2-thienyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-4-carboxamide
SMILES [?]:
Cc1cccc(c1)C2C(C(=C)Nc3n2nc(n3)c4cccs4)C(=O)N
InChi [?]:
InChI=1/C18H17N5OS/c1-10-5-3-6-12(9-10)15-14(16(19)24)11(2)20-18-21-17(22-23(15)18)13-7-4-8-25-13/h3-9,14-15H,2H2,1H3,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,11,4,20,3,5,19,21,7,2,10,6,18,9,8,23,16,13,25,12,17,15,14,24,22/rA:25cCCCCCCCCCCCNCNNCNCCCCSCON/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s8s13;s14;d15;d13s16;s16;d18;s19;d20;s18s21;s9;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N5OS
All Atoms:42
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.6846
Area:540.528
Solvation:-2.82864
Coulombic:-51.8076
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:351.427
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.54
LogP (Chemaxon):2.26

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Descriptor Annotations

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