ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4656975

Chemical ID:

4656975

Name [?]:

4-chloro-1-(4-pyridylmethyl)phthalazine

SMILES [?]:

c1ccc2c(c1)c(nnc2Cl)Cc3ccncc3

InChi [?]:

InChI=1/C14H10ClN3/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10/h1-8H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,14,18,15,17,12,13,5,4,7,10,11,16,8,9/E:(5,6)(7,8)/rA:18nCCCCCCCNNCClCCCCNCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s7;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀ClN₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.37809
Area:	423.262
Solvation:	-2.20344
Coulombic:	-9.92357

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	255.702
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.51
LogP (Chemaxon):	2.0

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

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

Chemical Mix	Source	External ID	Descriptor	Value