Chemical ID: 7314293

Cc1cc2nnc(n2c3c1cccc3)SC(C)C(=O)Nc4cccc(c4)C#N
Chemical ID:
7314293
Name [?]:
None
SMILES [?]:
Cc1cc2nnc(n2c3c1cccc3)SC(C)C(=O)Nc4cccc(c4)C#N
InChi [?]:
InChI=1/C21H17N5OS/c1-13-10-19-24-25-21(26(19)18-9-4-3-8-17(13)18)28-14(2)20(27)23-16-7-5-6-15(11-16)12-22/h3-11,14H,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,17,12,13,23,24,22,11,14,3,26,27,2,16,25,21,10,9,4,18,7,28,20,5,6,8,19,15/rA:28cCCCCNNCNCCCCCCSCCCONCCCCCCCN/rB:s1;d2;s3;d4;s5;d6;s4s7;s8;s2s9;d10;s11;d12;d9s13;s7;s15;s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17N5OS
All Atoms:45
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.0899
Area:602.32
Solvation:-2.96809
Coulombic:-37.2226
Bond Count [?]
All:31
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:387.459
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.72
LogP (Chemaxon):4.56

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