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Chemical ID: 6132000

Chemical ID:

6132000

Name [?]:

methyl 3-(4-aminophenyl)benzoate

SMILES [?]:

COC(=O)c1cccc(c1)c2ccc(cc2)N

InChi [?]:

InChI=1/C14H13NO2/c1-17-14(16)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9H,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,8,6,12,16,13,15,10,11,9,5,14,3,17,4,2/E:(5,6)(7,8)/rA:17nCOCOCCCCCCCCCCCCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃NO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.55083
Area:	423.167
Solvation:	-2.02835
Coulombic:	-38.2173

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	227.259
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	2.5

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