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Chemical ID: 5567722
Chemical ID:
5567722
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CNC(=O)N=c2n-3c(ns2)Cc4c3cccc4
InChi [?]:
InChI=1/C17H14N4OS/c22-16(18-11-12-6-2-1-3-7-12)19-17-21-14-9-5-4-8-13(14)10-15(21)20-23-17/h1-9H,10-11H2,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,22,21,3,5,23,20,17,7,4,18,19,14,9,12,8,11,15,13,10,16/E:(2,3)(6,7)/rA:23nCCCCCCCNCONCNCNSCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;w11;s12;s13;d14;s12s15;s14;s17;s13s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2306 |
Area: | 485.991 |
Solvation: | -1.91914 |
Coulombic: | -42.7028 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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