3DMET: B00907

Universal description

 
Entry B00907
Name 1-butanol; n-butanol; butan-1-ol
Formula C4H10O
Weight 74.122
Canonical SMILES CCCCO
InChI 1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
KEGG C06142
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 91.5
ASA (A2) 257.717
VSA (A2) 119.867
Density 0.810087
Diameter 4
Dipole (debye) 0.465291
Globularity 0.13147
Potential energy (kcal/mol) -1.83984
   angle bend energy 0.511434
   electrostatic energy 1.77636e-14
   non-bond energy 3.12092
   out-of-plane energy 0
   solvation energy -4.94626
   bond stretch-bend energy 0.0181798
   torsion energy -5.72176
   Van del Waals energy 3.12092