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Chemical ID: 4562727

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C3c4c(c5ccccc5[nH]4)CCN3

Chemical ID:

4562727

Name [?]:

None

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C3c4c(c5ccccc5[nH]4)CCN3

InChi [?]:

InChI=1/C26H25N3O4/c1-16-13-19(8-9-23(16)29(30)31)33-15-18-14-17(7-10-24(18)32-2)25-26-21(11-12-27-25)20-5-3-4-6-22(20)28-26/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,26,27,25,28,16,5,6,17,31,32,3,14,12,2,15,13,4,24,23,29,7,18,21,22,33,30,8,9,10,19,11/E:(30,31)/CRV:29.5/rA:33cCCCCCCCN+OO-OCCCCCCCOCCCCCCCCCCNCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s23;s31;s21s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.98717
Area:	675.853
Solvation:	-8.90917
Coulombic:	-48.7851

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	443.495
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.57
LogP (Chemaxon):	5.26

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