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Chemical ID: 6918328

c1c2c(cc(c1O)O)[N+](=CC=C3CC(NC(=C3)C(=O)O)C(=O)O)C(C2)C(=O)[O-]

Chemical ID:

6918328

Name [?]:

1-[2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dihydroxy-2,3-dihydroindole-2-carboxylate

SMILES [?]:

c1c2c(cc(c1O)O)[N+](=CC=C3CC(NC(=C3)C(=O)O)C(=O)O)C(C2)C(=O)[O-]

InChi [?]:

InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)

InChi Info:

AuxInfo=1/6/N:11,10,17,13,25,1,4,12,2,16,14,3,24,6,5,18,21,26,15,9,7,8,19,20,22,23,27,28/E:(23,24)(25,26)(27,28)/rA:28cCCCCCCOON+CCCCCNCCCOOCOOCCCOO-/rB:s1;d2;s3;d4;d1s5;s6;s5;s3;w9;s10;w11;s12;s13;s14;s15;s12d16;s16;d18;s18;s14;d21;s21;s9;s2s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₈
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-16.8267
Area:	593.728
Solvation:	-31.6699
Coulombic:	-123.176

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	388.328
H-Bond Donors:	5
H-Bond Acceptors:	10
XLogP:	0.29
LogP (Chemaxon):	-3.14

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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