Responsive image

Common name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid

IUPAC name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid

SMILES

[C@H](C)(NC=O)C(=O)CCl

Common name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid

IUPAC name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid

SMILES

[C@H](C)(NC=O)C(=O)CCl

INCHI

InChI=1S/C5H8ClNO2/c1-4(7-3-8)5(9)2-6/h3-4H,2H2,1H3,(H,7,8)/t4-/m1/s1

FORMULA

C5H8ClNO2

Responsive image

Common name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid

IUPAC name

(1Z)-N-[(2R)-4-chloro-3-oxobutan-2-yl]methanimidic acid





Molecular weight

149.576

clogP

1.119

clogS

-0.784

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

49.66

Number of Rings

0

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD02958 zoxamide Responsive image Fungicide Fungicide
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4ps0_ligand_2_102.mol2 4ps0 0.633333 -5.42 C(/N=C\O)C(=O)C 7
3avz_ligand_2_102.mol2 3avz 0.566667 -5.48 [C@H](C=O)(/N=C\O)C 7
4q2k_ligand_2_3.mol2 4q2k 0.566667 -5.39 C(=N\[C@H](C=O)C)\O 7
3hd3_ligand_4_260.mol2 3hd3 0.5 -5.64 C[C@H](CC)/N=C\O 7
3hd3_ligand_4_204.mol2 3hd3 0.5 -5.59 CC[C@H](C)/N=C\O 7
3avz_ligand_1_12.mol2 3avz 0.5 -5.03 C(C=O)/N=C\O 6
4q2k_ligand_1_1.mol2 4q2k 0.5 -4.98 C(=N\CC=O)\O 6
4gm8_ligand_3_196.mol2 4gm8 0.483871 -5.86 C(C)C(CC)/N=C\O 8
3hd3_ligand_5_336.mol2 3hd3 0.483871 -5.73 CCC(CC)/N=C\O 8
1w6h_ligand_4_1695.mol2 1w6h 0.470588 -6.22 C[C@@H]([C@H](C)O)/N=C\O 8
107 , 11