Mrv2104 05272301512D
20 21 0 0 0 0 999 V2000
3.6801 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -3.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -4.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -2.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -1.5053 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7426 -2.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1551 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9801 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0570 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6701 -0.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1692 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7823 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6108 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8262 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2131 -1.4191 0.0000 C 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
15 20 2 0 0 0 0
12 20 1 0 0 0 0
M CHG 1 7 -1
M END
> <DATABASE_ID>
NP0339740
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1
> <INCHI_KEY>
AZEGJHGXTSUPPG-UHFFFAOYNA-M
> <FORMULA>
C15H17N2O3
> <MOLECULAR_WEIGHT>
273.313
> <EXACT_MASS>
273.124465995
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.303256656593284
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoate
> <JCHEM_LOGP>
2.060732322333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.219621049250396
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154070822062172
> <JCHEM_PKA_STRONGEST_BASIC>
-2.2285846122616264
> <JCHEM_POLAR_SURFACE_AREA>
85.01999999999998
> <JCHEM_REFRACTIVITY>
85.58220000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$