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Chemical ID: 4260468
Chemical ID:
4260468
Name [?]:
1,7-diazabicyclo[4.4.0]deca-2,4,6-trien-8-one
SMILES [?]:
C1CN2C=CC=CC2=NC1=O
InChi [?]:
InChI=1/C8H8N2O/c11-8-4-6-10-5-2-1-3-7(10)9-8/h1-3,5H,4,6H2
InChi Info:
AuxInfo=1/0/N:6,5,7,1,4,2,8,10,9,3,11/rA:11nCCNCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s1s9;d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.15856 |
Area: | 291.965 |
Solvation: | -2.14055 |
Coulombic: | -20.2429 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 148.162 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.42 |
LogP (Chemaxon): | 0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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