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Chemical ID: 4570763

CC(=O)N1C(Cc2c3ccccc3[nH]c2C1c4cccc(c4)[N+](=O)[O-])C(=O)OC

Chemical ID:

4570763

Name [?]:

None

SMILES [?]:

CC(=O)N1C(Cc2c3ccccc3[nH]c2C1c4cccc(c4)[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C21H19N3O5/c1-12(25)23-18(21(26)29-2)11-16-15-8-3-4-9-17(15)22-19(16)20(23)13-6-5-7-14(10-13)24(27)28/h3-10,18,20,22H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,10,11,19,18,20,9,12,22,6,2,17,21,8,7,13,5,15,16,26,14,4,23,3,27,24,25,28/E:(27,28)/CRV:24.5/rA:29cCCONCCCCCCCCCNCCCCCCCCN+OO-COOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s4s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s5;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	5.69541
Area:	574.105
Solvation:	-8.65721
Coulombic:	-58.5109

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	393.393
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.64
LogP (Chemaxon):	2.95

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