ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7353623

c1cc(ccc1c2cc-3n(c(=N)c2C#N)CCc4c3cc5c(c4)OCO5)C(=O)O

Chemical ID:

7353623

Name [?]:

None

SMILES [?]:

c1cc(ccc1c2cc-3n(c(=N)c2C#N)CCc4c3cc5c(c4)OCO5)C(=O)O

InChi [?]:

InChI=1/C22H15N3O4/c23-10-17-15(12-1-3-13(4-2-12)22(26)27)8-18-16-9-20-19(28-11-29-20)7-14(16)5-6-25(18)21(17)24/h1-4,7-9,24H,5-6,11H2,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,17,16,23,8,20,14,25,6,3,18,7,19,13,9,22,21,11,27,15,12,10,28,29,24,26/E:(1,2)(3,4)(26,27)/rA:29nCCCCCCCCCNCNCCNCCCCCCCCOCOCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;w11;d7s11;s13;t14;s10;s16;s17;s9s18;d19;s20;d21;d18s22;s22;s24;s21s25;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅N₃O₄
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	9.97546
Area:	577.641
Solvation:	-4.46556
Coulombic:	-65.5466

Bond Count [?]

All:	33
Single:	22
Double:	10
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.91
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