Chem S 1234 Tetrahydro 3 Isoquinoline Carboxylic Acid Pacific

Compound 121
  CheckMol                        TMF02:r0:m0
MF=C10H11NO2 MW=177.20
 13 14  0  3  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.5005   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.2389   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -2.2389   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -1.4767   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -3.7395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -2.2151   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -4.4778   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7156   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5605   -5.9784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1685   -4.4540   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8585   -6.7167   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1566   -5.9545   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  6  8  1  0  1  0  0
  7  9  1  0  1  0  0
  8 10 01  0  1  0  0
  9 11 01  0  1  0  0
 10 12 02  0  1  0  0
 11 13 02  0  1  0  0
  8  9 02  0  2  0  0
 12 13 01  0  1  0  0
M  END

(S)-1,2,3,4-Tetrahydro-3-Isoquinoline Carboxylic A

₹ 0.00 0.00

Chemical Name - (S)-1,2,3,4-Tetrahydro-3-Isoquinoline Carboxylic Acid
Mol Weight - 177.202
Smiles - OC([C@H](C1)NCc2c1cccc2)=O

Property Name	Property Value
Mol Name	(S)-1,2,3,4-Tetrahydro-3-Isoquinoline Carboxylic Acid
Molweight	177.202
Monoisotopic Mass	177.078979
Clogp	-1.8896
Clogs	-1.694
H Acceptors	3
H Donors	2
Total Surface Area	135.34
Relative Psa	0.27782
Polar Surface Area	49.33
Druglikeness	-0.86433
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.61538
Molecular Flexibility	0.29928
Molecular Complexity	0.66348
Fragments	1
Non H Atoms	13
Non Ch Atoms	3
Electronegative Atoms	3
Stereo Centers	1
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	OC([C@H](C1)NCc2c1cccc2)=O
InChIKey	InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
InChI	BWKMGYQJPOAASG-VIFPVBQESA-N

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(S)-1,2,3,4-Tetrahydro-3-Isoquinoline Carboxylic A