LigandBoxID:D00822

NAME:Citalopram hydrobromide;Celexa
SMILES: N#Cc2ccc3c(c2)COC3(c1ccc(cc1)F)CCCN(C)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00822

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H22N2OF 325.407 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -4.1612 -12.2102
LOGS LOGP    
-5.3527 4.3692    

Links to the same SMILES compounds

LIGANDBOX C07572 D02567 D07704 D07705 D07913
HTS1610-00000099 HTS1610-00000100 HTS1610-00000101 HTS1610-00000102 HTS1610-00034339 HTS1610-00034340
HTS1610-00034341 HTS1610-00034342 HTS1610-00040885 HTS1610-00040886 KSH2016-00017460 KSH2016-01019763
CHEMBL CHEMBL1200322 CHEMBL1200781 CHEMBL1508 CHEMBL399730 CHEMBL549
ZINC ZINC03794601 ZINC03800706
PUBCHEM 10293407 11178971 11262200 11267339 11267365
11301740 11304747 11330530 11364131 11365787 11374626
11399359 11598969 11962152 146570 146571 15940322
16048673 20977686 21871605 23657881 23725111 24825686
24825765 24848375 25052788 25143696 25143697 25143698
25143699 25143700 25143841 25144252 25144253 25144387
25144389 25144533 25144534 25144535 25144679 2771
3020376 40466930 40466954 44240725 44241131 44241132
44241133 44241134 44241135 44241178 44241179 45038689
45038690 45114232 45256854 45358939 45358940 45358941
46781029 46781030 46781031 49835999 53325928 53532522
57327169 6101829 6858276 77995 9810587 9828816
9831331 9844182 9853935 9938015


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