ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7047697

CCCOc1ccc2cc(c(=O)oc2c1)C(=O)Nc3ccc(cc3[N+](=O)[O-])OC

Chemical ID:

7047697

Name [?]:

N-(4-methoxy-2-nitro-phenyl)-2-oxo-7-propoxy-chromene-3-carboxamide

SMILES [?]:

CCCOc1ccc2cc(c(=O)oc2c1)C(=O)Nc3ccc(cc3[N+](=O)[O-])OC

InChi [?]:

InChI=1/C20H18N2O7/c1-3-8-28-14-5-4-12-9-15(20(24)29-18(12)11-14)19(23)21-16-7-6-13(27-2)10-17(16)22(25)26/h4-7,9-11H,3,8H2,1-2H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,29,2,7,6,21,20,3,9,23,15,8,22,5,10,19,24,14,16,11,18,25,17,12,26,27,28,4,13/E:(25,26)/CRV:22.5/rA:29nCCCOCCCCCCCOOCCCONCCCCCCN+OO-OC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s11;d8s13;d5s14;s10;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s22;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₇
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.85376
Area:	610.069
Solvation:	-9.39796
Coulombic:	-66.3118

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	398.366
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.69
LogP (Chemaxon):	3.43

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