3DMET: B04779

Universal description

 
Entry B04779
Name cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene
Formula C11H12O2
Weight 176.084
Canonical SMILES O[C@H](COP(=O)([OH-])[OH-])[C@@H](O)C(=O)COP(=O)([OH-])[OH-]
InChI 1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8-10,12-13H,1-2H2/q-4/t3-,5-/m1/s1
CASRN® 127926-10-7
COMPOUND C14102
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -4
Weight 306.056
LogP(o/w) -4.663
SlogP -7.1725
LogS 1.02703
SMR 4.27646
TPSA (A2) 178.41
Number of rings 0
Number of atoms 26
   Chiral atoms 2
   H-bond acceptor 5
   H-bond donor 2
   Acidic atoms 6
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 18
Number of bonds 25
   Single bonds 24
   Rotatable single bonds 8
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 213.875
ASA (A2) 491.132
VSA (A2) 274.239
Density 1.44986
Diameter 10
Dipole (debye) 0
Globularity 0.0421157
Potential energy (kcal/mol) -266.486
   angle bend energy 43.5854
   electrostatic energy -342.312
   non-bond energy -335.182
   out-of-plane energy 0.00096863
   solvation energy -687.713
   bond stretch-bend energy -4.60465
   torsion energy 11.5609
   Van del Waals energy 7.12934

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry