Mrv0541 02241204372D          

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M  END
> <DATABASE_ID>
T3D1798

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2Br)C(N)=N)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
GMJFVGRUYJHMCO-UHFFFAOYSA-N

> <FORMULA>
C17H18Br2N4O2

> <MOLECULAR_WEIGHT>
470.158

> <EXACT_MASS>
467.979651134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73667927762298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.898026095666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.809875392890211

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
126.52940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brolene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1798

> <NAME>
Dibrompropamidine

> <CAS>
496-00-4

> <SYNONYMS>
4,4'-(Trimethylenedioxy)bis(3-bromobenzamidine); Brolene; Brulidine; Dibromopropamidine; Golden eye

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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