3DMET: B00883

Universal description

 
Entry B00883
Name Propane-1-ol; Propanol; 1-Propanol; Propan-1-ol; Propyl alcohol; 1-Hydroxypropane; Ethylcarbinol; n-Propanol; n-Propyl alcohol; Optal; Osmosol extra; UN 1274
Formula C3H8O
Weight 60.0575
Canonical SMILES CCCO
InChI 1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
CASRN® 71-23-8
COMPOUND C05979
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 60.096
LogP(o/w) 0.551
SlogP 0.3887
LogS 0.08302
SMR 1.73768
TPSA (A2) 20.23
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 11
   Single bonds 11
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 74.625
ASA (A2) 230.342
VSA (A2) 100.773
Density 0.805306
Diameter 3
Dipole (debye) 0
Globularity 0.158621
Potential energy (kcal/mol) 0.091735
   angle bend energy 1.04577
   electrostatic energy 1.42109e-14
   non-bond energy 1.37297
   out-of-plane energy 0
   solvation energy -4.89077
   bond stretch-bend energy 0.00653084
   torsion energy -3.92205
   Van del Waals energy 1.37297

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry