ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5033918

Chemical ID:

5033918

Name [?]:

4-(N'-phenylhydrazino)benzoic acid

SMILES [?]:

c1ccc(cc1)NNc2ccc(cc2)C(=O)O

InChi [?]:

InChI=1/C13H12N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9,14-15H,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,11,13,10,14,12,4,9,15,7,8,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17)/rA:17nCCCCCCNNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.04457
Area:	425.768
Solvation:	-2.59964
Coulombic:	-45.493

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	228.247
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.33
LogP (Chemaxon):	2.69

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