2.0
2015-09-08 17:48:36 -0600
2015-09-08 17:48:36 -0600
ECMDB24029
M2MDB006146
Vanillylmandelic acid
Vanillylmandelate
C9H10O5
198.1727
198.05282343
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
(S)-hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid
COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
CGQCWMIAEPEHNQ-QMMMGPOBSA-N
logp
0.94
logs
-1.58
solubility
5.16e+00 g/l
logp
0.43
pka_strongest_acidic
3.11
pka_strongest_basic
-4.1
iupac
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
average_mass
198.1727
mono_mass
198.05282343
smiles
COC1=C(O)C=CC(=C1)[C@H](O)C(O)=O
formula
C9H10O5
inchi
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
inchikey
CGQCWMIAEPEHNQ-QMMMGPOBSA-N
polar_surface_area
86.99
refractivity
47.15
polarizability
18.45
rotatable_bond_count
3
acceptor_count
5
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::CMs
18510
Specdb::CMs
37406
Specdb::CMs
137982
Specdb::CMs
145716
Specdb::CMs
1056887
Specdb::CMs
1056889
Specdb::CMs
1056891
Specdb::CMs
1056893
Specdb::CMs
1056895
Specdb::CMs
1056897
Specdb::CMs
1056899
Specdb::CMs
1056901
Specdb::CMs
1056903
Specdb::CMs
1056905
Specdb::CMs
1056907
Specdb::CMs
1056909
Specdb::CMs
1056910
Specdb::NmrOneD
1315
Specdb::NmrOneD
6462
Specdb::NmrOneD
6463
Specdb::NmrOneD
6464
Specdb::NmrOneD
6465
Specdb::NmrOneD
6466
Specdb::NmrOneD
6467
Specdb::NmrOneD
6468
Specdb::NmrOneD
6469
Specdb::NmrOneD
6470
Specdb::NmrOneD
6471
Specdb::NmrOneD
6472
Specdb::NmrOneD
6473
Specdb::NmrOneD
6474
Specdb::NmrOneD
6475
Specdb::NmrOneD
6476
Specdb::NmrOneD
6477
Specdb::NmrOneD
6478
Specdb::NmrOneD
6479
Specdb::NmrOneD
6480
Specdb::NmrOneD
6481
Specdb::MsMs
492
Specdb::MsMs
493
Specdb::MsMs
494
Specdb::MsMs
2257896
Specdb::MsMs
2258707
Specdb::MsMs
2259884
Specdb::MsMs
350860
Specdb::MsMs
350861
Specdb::MsMs
350862
Specdb::MsMs
2706638
Specdb::MsMs
2706639
Specdb::MsMs
2706640
Specdb::MsMs
307027
Specdb::MsMs
307028
Specdb::MsMs
307029
Specdb::MsMs
2999575
Specdb::MsMs
2999576
Specdb::MsMs
2999577
Specdb::NmrTwoD
1258