123879
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8.378
12.2938
8.5822
8.1739
2.7953
4.5274
4.5274
7.3991
6.7328
5.7123
5.3364
5.0274
7.0547
6.3518
4.0274
3.7183
4.5274
3.3424
2.7029
3.6613
2.3219
2
9.357
3.6613
10.0232
9.6697
11.0022
10.6486
11.3149
6.5378
5.1824
5.9387
7.6029
7.4339
6.8742
6.1122
7.2052
5.1379
4.7394
3.5408
2.5182
3.0508
3.4493
1.9088
1.394
9.8294
9.2566
11.4153
10.8425
2.7953
-2.6488
-1.8322
-3.6277
-1.6698
3.0077
3.0077
0.0077
-2.8529
-2.1072
-2.3159
-0.5801
-1.5312
-1.1165
-0.3478
-1.5312
-0.5801
1.0077
-2.3159
-0.3478
1.5077
-2.1072
-1.1165
-2.4446
2.5077
-3.1903
-1.4948
-2.9862
-1.2906
-2.0363
-2.6957
-2.6376
-2.8931
-1.4062
-0.626
-0.0139
0.224
-3.4418
0.9
1.5903
-2.9033
0.244
1.6154
0.9251
-2.5695
-0.9853
-3.7792
-1.0324
-3.4485
-0.7017
3.6277
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
689
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B39004000000000000000000000000001600000003060C000000000005801F400001F04104800000C28C1DE0C30C9F34C1202A80324F24C70C2803021022008D8B93864980820EAC09191846008629000C8C8071080C00E80000000000200000001008000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LDXDSHIEDAPSSA-OAHLLOKOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.120606
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H21FN2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.465843
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
96.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.120606
29
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1
0
0
0
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0
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1