3DMET: B00907

Universal description

 
Entry B00907
Name 1-Butanol; n-Butanol
Formula C4H10O
Weight 74.0732
Canonical SMILES CCCCO
InChI 1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
COMPOUND C06142
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 74.123
LogP(o/w) 0.993
SlogP 0.7788
LogS -0.4322
SMR 2.19938
TPSA (A2) 20.23
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 14
   Single bonds 14
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 92.75
ASA (A2) 260.455
VSA (A2) 121.766
Density 0.79917
Diameter 4
Dipole (debye) 0
Globularity 0.112639
Potential energy (kcal/mol) 0.0712205
   angle bend energy 1.20164
   electrostatic energy 2.13163e-14
   non-bond energy 2.28675
   out-of-plane energy 0
   solvation energy -4.63182
   bond stretch-bend energy -0.0498065
   torsion energy -5.57768
   Van del Waals energy 2.28675

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry