ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7233589

Chemical ID:

7233589

Name [?]:

None

SMILES [?]:

c1cc2c3c(c1)C[NH2+]CC3c4ccc(c(c4C2)O)O

InChi [?]:

InChI=1/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,12,13,17,7,9,3,5,11,16,10,14,4,15,8,19,18/rA:19cCCCCCCCN+CCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d14;d11s15;s3s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆NO₂₊
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	-28.4082
Area:	401.848
Solvation:	-38.4544
Coulombic:	4.64143

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	0
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.22
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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