2.0
2015-09-08 17:48:54 -0600
2015-09-08 17:48:54 -0600
ECMDB24065
M2MDB006182
1-Pyrroline-5-carboxylic acid
1-Pyrroline-5-carboxylate
C5H7NO2
113.1146
113.047678473
3,4-dihydro-2H-pyrrole-2-carboxylic acid
1-pyrroline-5-carboxylic acid
OC(=O)C1CCC=N1
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
DWAKNKKXGALPNW-UHFFFAOYSA-N
logp
-0.01
logs
-0.94
solubility
1.31e+01 g/l
logp
-2.3
pka_strongest_acidic
1.82
pka_strongest_basic
6.07
iupac
3,4-dihydro-2H-pyrrole-2-carboxylic acid
average_mass
113.1146
mono_mass
113.047678473
smiles
OC(=O)C1CCC=N1
formula
C5H7NO2
inchi
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
inchikey
DWAKNKKXGALPNW-UHFFFAOYSA-N
polar_surface_area
49.66
refractivity
27.4
polarizability
10.7
rotatable_bond_count
1
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::CMs
2878
Specdb::CMs
38013
Specdb::NmrOneD
319691
Specdb::NmrOneD
319692
Specdb::NmrOneD
319693
Specdb::NmrOneD
319694
Specdb::NmrOneD
319695
Specdb::NmrOneD
319696
Specdb::NmrOneD
319697
Specdb::NmrOneD
319698
Specdb::NmrOneD
319699
Specdb::NmrOneD
319700
Specdb::NmrOneD
319701
Specdb::NmrOneD
319702
Specdb::NmrOneD
319703
Specdb::NmrOneD
319704
Specdb::NmrOneD
319705
Specdb::NmrOneD
319706
Specdb::NmrOneD
319707
Specdb::NmrOneD
319708
Specdb::NmrOneD
319709
Specdb::NmrOneD
319710
Specdb::MsMs
28316
Specdb::MsMs
28317
Specdb::MsMs
28318
Specdb::MsMs
34874
Specdb::MsMs
34875
Specdb::MsMs
34876
Specdb::MsMs
1470821