Mrv0541 02241205062D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1231

> <DATABASE_NAME>
t3db

> <SMILES>
NCCN[Cu]NCCN

> <INCHI_IDENTIFIER>
InChI=1S/2C2H7N2.Cu/c2*3-1-2-4;/h2*3H,1-2,4H2;/q2*-1;+2

> <INCHI_KEY>
DWNDOWPLWVPZOT-UHFFFAOYSA-N

> <FORMULA>
C4H14CuN4

> <MOLECULAR_WEIGHT>
181.727

> <EXACT_MASS>
181.051447547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.968532695395938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)({[(2-aminoethyl)amino]cuprio})amine

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.5158

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.72017404849691

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
55.122800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)({[(2-aminoethyl)amino]cuprio})amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1231

> <NAME>
Cupriethylenediamine

> <CAS>
13426-91-0

> <SYNONYMS>
Bis(1,2-ethanediamine-N,N')copper(2+); Bis(ethane-1,2-diamine)copper(2+); Bis(ethane-1,2-diamine)copper(II); Bis(ethylenediamine)copper(2+); Copper ethylenediamine complex; Copper(2+), bis(ethylenediamine)-, ion; Copper-ethylenediamine complex; Cupriethylene diamine; Cupriethylenediamine, bis(ethylenediamine)-, ion; Cupriethylenediamine, solution

> <TYPES>
Organic Compound; Amine; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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