Mrv0541 02241212532D
11 12 0 0 0 0 999 V2000
2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
3 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
1 10 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
FDB007622
> <DATABASE_NAME>
foodb
> <SMILES>
O=C1COC2=C(N1)C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
> <INCHI_KEY>
QRCGFTXRXYMJOS-UHFFFAOYSA-N
> <FORMULA>
C8H7NO2
> <MOLECULAR_WEIGHT>
149.1467
> <EXACT_MASS>
149.047678473
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
14.491021584703418
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dihydro-2H-1,4-benzoxazin-3-one
> <ALOGPS_LOGP>
0.76
> <JCHEM_LOGP>
0.7546139403333331
> <ALOGPS_LOGS>
-1.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631100869009929
> <JCHEM_PKA_STRONGEST_BASIC>
-4.929311812272566
> <JCHEM_POLAR_SURFACE_AREA>
38.33
> <JCHEM_REFRACTIVITY>
40.825100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.54e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2H-1,4-benzoxazin-3(4H)-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB007622
> <GENERIC_NAME>
2H-1,4-Benzoxazin-3(4H)-one
$$$$