ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6426711

Chemical ID:

6426711

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)C=NCCNc3ccccc3C=NCCN2

InChi [?]:

InChI=1/C18H20N4/c1-3-7-17-15(5-1)13-19-9-12-22-18-8-4-2-6-16(18)14-20-10-11-21-17/h1-8,13-14,21-22H,9-12H2

InChi Info:

AuxInfo=1/0/N:1,15,2,14,6,16,3,13,9,20,21,10,7,18,5,17,4,12,8,19,22,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCCNCCNCCCCCCCNCCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;w18;s19;s20;s4s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.86315
Area:	463.872
Solvation:	-2.73364
Coulombic:	-35.7904

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	292.378
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.72
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value