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Chemical ID: 4221998
Chemical ID:
4221998
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(n2)Oc4ccccc4N3
InChi [?]:
InChI=1/C14H9N3O/c1-2-6-10-9(5-1)15-13-14(17-10)18-12-8-4-3-7-11(12)16-13/h1-8H,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,6,3,16,13,5,4,17,12,8,9,7,18,10,11/rA:18nCCCCCCNCCNOCCCCCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;d13;s14;d15;d12s16;s8s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96236 |
Area: | 389.575 |
Solvation: | -1.77702 |
Coulombic: | -34.7435 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 235.241 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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