70630832
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255
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4.5981
2.866
2.866
2.866
2.866
3.732
3.732
2
3.732
2
2.866
3.732
2
2
2.654
2.2554
3.9441
4.3426
4.269
1.4631
4.269
1.4631
3.0781
3.4766
1.4631
1.4631
2.5369
4.5981
3.44
3.44
1.44
0.44
-1.56
1.94
-0.06
-0.06
-1.06
-1.06
-2.56
2.94
-3.06
-4.06
2.0226
1.3323
1.3574
2.0477
0.25
0.25
-1.37
-1.37
-3.1426
-2.4523
-2.75
-4.37
-4.37
4.06
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
191
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800300880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-allylphenyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-prop-2-enylphenyl)propanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-prop-2-enylphenyl)propanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-prop-2-enylphenyl)propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-allylphenyl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H14O2/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h2,4-7H,1,3,8-9H2,(H,13,14)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WWKDNORZNWUOMB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
190.09938
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H14O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
190.23836
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CCC1=CC=C(C=C1)CCC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C=CCC1=CC=C(C=C1)CCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
190.09938
14
0
0
0
0
0
0
0
1
1