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Chemical ID: 5149833
Chemical ID:
5149833
Name [?]:
9-methyl-8-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-7-one
SMILES [?]:
CC1Nc2ccccc2C(=O)O1
InChi [?]:
InChI=1/C9H9NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-6,10H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,5,2,9,4,10,3,11,12/rA:12cCCNCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s2s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.82971 |
Area: | 312.177 |
Solvation: | -1.9747 |
Coulombic: | -31.6818 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 163.173 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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