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Chemical ID: 4249859

c1ccc(cc1)c2c3ccccc3c(nn2)N4CCN(CC4)C(=O)c5cccs5

Chemical ID:

4249859

Name [?]:

[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-(2-thienyl)methanone

SMILES [?]:

c1ccc(cc1)c2c3ccccc3c(nn2)N4CCN(CC4)C(=O)c5cccs5

InChi [?]:

InChI=1/C23H20N4OS/c28-23(20-11-6-16-29-20)27-14-12-26(13-15-27)22-19-10-5-4-9-18(19)21(24-25-22)17-7-2-1-3-8-17/h1-11,16H,12-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,10,11,27,3,5,9,12,26,18,22,19,21,28,4,8,13,25,7,14,23,16,15,17,20,24,29/E:(2,3)(7,8)(12,13)(14,15)/rA:29nCCCCCCCCCCCCCCNNNCCNCCCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;d7s15;s14;s17;s18;s19;s20;s17s21;s20;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1897
Area:	594.335
Solvation:	-2.66863
Coulombic:	-32.7085

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	400.497
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.35
LogP (Chemaxon):	3.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value