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Chemical ID: 4948139
Chemical ID:
4948139
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(=N)[nH][nH]c3n2
InChi [?]:
InChI=1/C9H7N5/c10-8-7-9(14-13-8)12-6-4-2-1-3-5(6)11-7/h1-4H,(H3,10,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,8,9,13,10,7,14,11,12/rA:14nCCCCCCNCCNNNCN/rB:s1;d2;s3;s4;d1s5;d5;s7;s8;w9;s9;s11;d8s12;d4s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.47412 |
Area: | 335.363 |
Solvation: | -1.90995 |
Coulombic: | -42.1587 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 185.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.36 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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