ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7434381

Chemical ID:

7434381

Name [?]:

4-(3-aminophenyl)-2H-phthalazin-1-one

SMILES [?]:

c1ccc2c(c1)c(n[nH]c2=O)c3cccc(c3)N

InChi [?]:

InChI=1/C14H11N3O/c15-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(18)17-16-13/h1-8H,15H2,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,6,3,17,12,16,5,4,7,10,18,8,9,11/rA:18nCCCCCCCNNCOCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃O
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.25156
Area:	407.28
Solvation:	-1.93045
Coulombic:	-38.802

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	237.257
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.01
LogP (Chemaxon):	2.16

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