3DMET: B00018

Universal description

 
Entry B00018
Name Formaldehyde; Methanal; Oxomethane; Oxomethylene; Methylene oxide; Formalin
Formula CH2O
Weight 30.0106
Canonical SMILES C=[OH+]
InChI 1/CH2O/c1-2/h1H2/p+1
CASRN® 50-00-0
COMPOUND C00067
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 29.018
LogP(o/w) 0.197
SlogP 0.005904
LogS 0.47669
SMR 0.56315
TPSA (A2) 0
Number of rings 0
Number of atoms 3
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 2
Number of bonds 2
   Single bonds 1
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 33.625
ASA (A2) 147.465
VSA (A2) 52.5371
Density 0.892967
Diameter 1
Dipole (debye) 0
Globularity 0
Potential energy (kcal/mol) 31.4663
   angle bend energy 31.0184
   electrostatic energy 0
   non-bond energy 0
   out-of-plane energy 0
   solvation energy -87.5054
   bond stretch-bend energy 0
   torsion energy 0
   Van del Waals energy 0

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry