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Chemical ID: 7367821

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3

Chemical ID:

7367821

Name [?]:

2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylcarbamoylmethyl 4-methylamino-3-nitro-benzoate

SMILES [?]:

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3

InChi [?]:

InChI=1/C19H19N3O7/c1-20-14-5-3-12(9-15(14)22(25)26)19(24)29-11-18(23)21-13-4-6-16-17(10-13)28-8-2-7-27-16/h3-6,9-10,20H,2,7-8,11H2,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,27,5,20,4,21,28,26,7,24,15,6,19,3,8,22,23,16,12,2,18,9,17,13,10,11,29,25,14/E:(25,26)/CRV:22.5/rA:29nCNCCCCCCN+OO-COOCCONCCCCCCOCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;s22s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O₇
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	4.07348
Area:	621.613
Solvation:	-11.4668
Coulombic:	-77.5319

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	401.37
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.73
LogP (Chemaxon):	2.22

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