ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6843839

c1ccc2c(c1)C(=O)c3c4ccc5c(c4oc3C2=O)C[NH+](CO5)Cc6ccccn6

Chemical ID:

6843839

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)C(=O)c3c4ccc5c(c4oc3C2=O)C[NH+](CO5)Cc6ccccn6

InChi [?]:

InChI=1/C24H16N2O4/c27-21-15-6-1-2-7-16(15)22(28)24-20(21)17-8-9-19-18(23(17)30-24)12-26(13-29-19)11-14-5-3-4-10-25-14/h1-10H,11-13H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,27,28,26,6,3,11,12,29,24,20,22,25,5,4,10,14,13,9,7,18,15,17,30,21,8,19,23,16/rA:30cCCCCCCCOCCCCCCCOCCOCN+COCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d9s16;s4s17;d18;s14;s20;s21;s13s22;s21;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇N₂O₄₊
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.6668
Area:	586.793
Solvation:	-33.3366
Coulombic:	-4.28851

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	397.403
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.22
LogP (Chemaxon):	3.22

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