ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4568913

COCCCN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5cccc(c5)[N+](=O)[O-]

Chemical ID:

4568913

Name [?]:

None

SMILES [?]:

COCCCN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5cccc(c5)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H24N4O5/c1-33-11-5-10-26-14-21(29)27-20(24(26)30)13-18-17-8-2-3-9-19(17)25-22(18)23(27)15-6-4-7-16(12-15)28(31)32/h2-4,6-9,12,20,23,25H,5,10-11,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,27,4,26,28,17,20,5,3,30,14,7,25,29,16,15,21,11,8,23,24,12,22,6,10,31,9,13,32,33,2/E:(31,32)/CRV:28.5/rA:33cCOCCCNCCONCCOCCCCCCCCNCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s6s11;d12;s11;s14;s15;s16;d17;s18;d19;d16s20;s21;d15s22;s10s23;s24;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	6.74064
Area:	655.586
Solvation:	-9.64901
Coulombic:	-65.324

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	448.471
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	1.88
LogP (Chemaxon):	2.15

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