3DMET: B01145

Universal description

 
Entry B01145
Name L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine
Formula C3H7NO3
Weight 105.043
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)O
InChI 1/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
CASRN® 56-45-1
COMPOUND C00065
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 105.093
LogP(o/w) -1.573
SlogP -3.6609
LogS 2.0396
SMR 1.87689
TPSA (A2) 88
Number of rings 0
Number of atoms 14
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 13
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 92.875
ASA (A2) 264.793
VSA (A2) 125.848
Density 1.08818
Diameter 4
Dipole (debye) 0
Globularity 0.118815
Potential energy (kcal/mol) -26.8158
   angle bend energy 7.53351
   electrostatic energy -69.7627
   non-bond energy -67.1349
   out-of-plane energy 0.000412716
   solvation energy -75.1049
   bond stretch-bend energy -1.10285
   torsion energy 1.64533
   Van del Waals energy 2.62783

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry