Mrv2104 05262317242D
20 21 0 0 0 0 999 V2000
-0.8627 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 -1.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 0.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 0.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 0.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 -2.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
9 5 1 0 0 0 0
9 7 2 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 10 2 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
15 4 1 0 0 0 0
15 8 1 0 0 0 0
15 14 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
17 15 1 0 0 0 0
18 13 2 0 0 0 0
19 13 1 0 0 0 0
20 14 2 0 0 0 0
M END
> <DATABASE_ID>
NP0338315
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C1(C)NC(=NC1=O)C1=C(C=CC(C)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C15H18N2O3/c1-8(2)15(4)14(20)16-12(17-15)11-7-9(3)5-6-10(11)13(18)19/h5-8H,1-4H3,(H,18,19)(H,16,17,20)
> <INCHI_KEY>
KFEFNHNXZQYTEW-UHFFFAOYNA-N
> <FORMULA>
C15H18N2O3
> <MOLECULAR_WEIGHT>
274.32
> <EXACT_MASS>
274.131742448
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.31578949405077
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoic acid
> <JCHEM_LOGP>
2.4691873419999992
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.329174578621945
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.49743905598884
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6377169339250983
> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999
> <JCHEM_REFRACTIVITY>
75.3972
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-4-methylbenzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$