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Chemical ID: 4719086
Chemical ID:
4719086
Name [?]:
4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylic acid
SMILES [?]:
Cc1ccn2cc(nc2c1)C(=O)O
InChi [?]:
InChI=1/C9H8N2O2/c1-6-2-3-11-5-7(9(12)13)10-8(11)4-6/h2-5H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,6,2,7,9,11,8,5,12,13/E:(12,13)/rA:13nCCCCNCCNCCCOO/rB:s1;s2;d3;s4;s5;d6;s7;s5d8;d2s9;s7;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32826 |
Area: | 334.829 |
Solvation: | -2.04246 |
Coulombic: | -39.1102 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.97 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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