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Chemical ID: 5229261
Chemical ID:
5229261
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3n2c(ns3)n4ccnc4
InChi [?]:
InChI=1/C11H7N5S/c1-2-4-9-8(3-1)13-11-16(9)10(14-17-11)15-6-5-12-7-15/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,14,17,5,4,10,8,16,7,11,13,9,12/rA:17nCCCCCCNCNCNSNCCNC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;d10;s8s11;s10;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7N5S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.62082 |
Area: | 381.312 |
Solvation: | -1.91198 |
Coulombic: | -28.4059 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 241.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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