223399
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8
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6
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6
1
1
1
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37
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255
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5.7057
5.1134
3
3
4
3
2
3.866
2.134
3.866
4.9397
4.732
3.866
2.134
3.866
3
5.5981
4.732
5.5981
2.788
2.3894
4.4255
3.8923
2
1.38
2
1.597
4.403
4.732
3.3291
1.597
4.403
3
6.135
4.732
6.135
6.2884
0.3008
-1.3268
0
1
0
-1
0
1.5
-1.5
-1.5
-0.342
1
2.5
-2.5
-2.5
-3
1.5
3
2.5
1.5826
0.8923
0.451
-0.6106
0.62
0
-0.62
-1.19
-1.19
0.38
2.81
-2.81
-2.81
-3.62
1.19
3.62
2.81
0.0887
3
8
8
8
8
8
8
8
8
8
8
8
8
3
6
6
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8
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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
288
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000E00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8F08F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-3,4-diphenyl-butanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-3,4-diphenylbutanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-3,4-diphenylbutanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-3,4-diphenyl-butanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-3,4-diphenyl-butyric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H18O2/c1-17(13-16(18)19,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,18,19)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZCFZXTJJDYFYJF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
254.13068
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H18O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
254.32362
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(CC1=CC=CC=C1)(CC(=O)O)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(CC1=CC=CC=C1)(CC(=O)O)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
254.13068
19
1
0
1
0
0
0
0
1
1