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Chemical ID: 7406654
Chemical ID:
7406654
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2N=C(N=C3N2c4ccccc4S3)N
InChi [?]:
InChI=1/C15H12N4S/c16-14-17-13(10-6-2-1-3-7-10)19-11-8-4-5-9-12(11)20-15(19)18-14/h1-9,13H,(H2,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,3,5,14,17,4,13,18,7,9,11,20,8,10,12,19/E:(2,3)(6,7)/rA:20cCCCCCCCNCNCNCCCCCCSN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s11;s12;s13;d14;s15;d16;d13s17;s11s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N4S |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.38298 |
Area: | 439.376 |
Solvation: | -1.60143 |
Coulombic: | -39.6793 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 280.349 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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