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Chemical ID: 4714438
Chemical ID:
4714438
Name [?]:
4-amino-2-oxa-5-azabicyclo[4.4.0]deca-4,7,9,11-tetraen-3-one
SMILES [?]:
c1ccc2c(c1)nc(c(=O)o2)N
InChi [?]:
InChI=1/C8H6N2O2/c9-7-8(11)12-6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,8,9,12,7,10,11/rA:12nCCCCCCNCCOON/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s9;s8;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6N2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.14953 |
Area: | 307.577 |
Solvation: | -1.53989 |
Coulombic: | -44.3718 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 162.146 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.85 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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