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Chemical ID: 6138602

Chemical ID:

6138602

Name [?]:

1-(4-ethylpiperazin-1-yl)-4-phenyl-phthalazine

SMILES [?]:

CCN1CCN(CC1)c2c3ccccc3c(nn2)c4ccccc4

InChi [?]:

InChI=1/C20H22N4/c1-2-23-12-14-24(15-13-23)20-18-11-7-6-10-17(18)19(21-22-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,22,21,23,13,12,20,24,14,11,4,8,5,7,19,15,10,16,9,17,18,3,6/E:(4,5)(8,9)(12,13)(14,15)/rA:24nCCNCCNCCCCCCCCCCNNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;d16;d9s17;s16;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7711
Area:	514.223
Solvation:	-2.08446
Coulombic:	-19.2445

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	318.416
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.24
LogP (Chemaxon):	3.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value