67602789
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8.9733
2.866
2.866
6.3465
6.3233
7.2641
6.358
7.2067
7.1951
5.4747
5.4632
8.0784
6.358
5.4641
8.09
8.9386
5.4641
4.5981
8.9617
9.8104
4.5981
3.732
9.8219
7.2641
3.732
2
2.866
7.74
7.4004
7.8069
5.2694
4.863
4.8539
5.2444
6.3162
7.5567
8.9314
4.5981
10.3437
4.5981
10.3624
7.7998
2.31
1.4631
1.69
3.486
2.866
2.246
1.7624
0.3272
2.3272
-0.7074
-2.7072
0.8064
2.3619
-1.2174
-2.2173
-1.1973
-2.1973
-0.7274
0.2925
0.8272
0.2725
-1.2374
1.8272
0.3272
0.7625
-0.7474
2.3272
0.8272
0.2525
1.848
1.8272
0.8272
3.3272
-1.5336
-2.8023
-2.1167
-0.6123
-1.2979
-2.0826
-2.7774
-3.3272
0.5887
-1.8574
-0.2928
-1.0636
2.9472
0.5563
2.1601
1.3642
1.1372
0.2903
3.3272
3.9472
3.3272
8
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8
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3
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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
485
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C2EC19E2637F6F7C81400A003266364008288293127A009D8A03EEE988D6EA2C5FBDB94342A6ED01BCAE827B0D0930E20400122000240004080024400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[2-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H21ClN4O2/c1-26-18-9-15-16(10-19(18)27-2)23-12-24-20(15)25-7-6-22-11-17(25)13-4-3-5-14(21)8-13/h3-5,8-10,12,17,22H,6-7,11H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GOAAGEQDYKNQHW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
384.135304
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H21ClN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
384.85934
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNCC3C4=CC(=CC=C4)Cl)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNCC3C4=CC(=CC=C4)Cl)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
384.135304
27
1
0
1
0
0
0
0
1
1