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Chemical ID: 4709624

Chemical ID:

4709624

Name [?]:

4-[(2,4-difluorophenyl)aminomethyl]-2H-phthalazin-1-one

SMILES [?]:

c1ccc2c(c1)c(n[nH]c2=O)CNc3ccc(cc3F)F

InChi [?]:

InChI=1/C15H11F2N3O/c16-9-5-6-13(12(17)7-9)18-8-14-10-3-1-2-4-11(10)15(21)20-19-14/h1-7,18H,8H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,16,15,18,12,17,5,4,19,14,7,10,21,20,13,8,9,11/rA:21nCCCCCCCNNCOCNCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁F₂N₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.26547
Area:	455.94
Solvation:	-4.13303
Coulombic:	-39.7595

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	287.264
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.57
LogP (Chemaxon):	2.64

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