69707945
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9
17
10
29
48
29
6
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11
8
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15
14
30
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38
24
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26
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28
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47
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2
1
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1
1
1
5
255
1
2
3
4
5
6
7
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48
4.9889
4.3211
9.2136
9.5708
3.732
4.6783
3.732
5.2619
4.6783
4.9889
2.866
2.866
6.2619
2
5.9674
2
4.3211
4.6318
6.2781
6.6353
7.2566
7.6138
7.9244
5.6103
3.9639
5.9209
4.2746
5.2531
8.903
2.866
2.866
6.2619
6.8819
6.2619
1.4631
1.4631
3.9385
3.7742
5.864
6.4427
7.4492
8.0279
6.0243
3.3572
6.5276
3.8605
5.4457
9.8203
-0.9089
3.3459
4.377
2.6821
1.3463
1.651
0.3463
0.8463
0.0416
2.6016
1.8463
-0.1537
0.8463
1.3463
2.8078
0.3463
-1.6532
-2.6038
3.7583
2.0635
3.9645
2.2697
3.2202
-2.81
-3.3481
-3.7605
-4.2986
-4.5048
3.4264
2.4663
-0.7737
0.2263
0.8463
1.4663
1.6563
0.0363
-1.1653
-1.9453
4.2198
1.4742
4.5538
1.8082
-2.3485
-3.2202
-3.8884
-4.7601
-5.0941
4.5048
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
5
6
7
7
8
11
12
14
15
15
18
18
19
20
21
22
24
25
26
27
6
7
11
8
9
12
9
14
16
16
19
20
24
25
21
22
23
23
26
27
28
28
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
579
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A38000000000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C0482882037622008D821BD6CD80E26F2C4B5BB877928E6C019D8F9879AC9F09E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomethyl]benzoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonylbenzoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H19NO4/c1-16-21(22(26)18-10-12-19(13-11-18)24(27)28)25-14-6-5-9-20(25)23(16)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UQQJSMWHAWOUBR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
385.131408
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H19NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
385.41196
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
68
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
385.131408
29
0
0
0
0
0
0
0
1
1