ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6581979

COC(=O)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

Chemical ID:

6581979

Name [?]:

(4-methoxycarbonylphenyl)carbamoylmethyl 3-nitro-4-pyrrolidin-1-yl-benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

InChi [?]:

InChI=1/C21H21N3O7/c1-30-20(26)14-4-7-16(8-5-14)22-19(25)13-31-21(27)15-6-9-17(18(12-15)24(28)29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,29,30,6,10,19,7,9,20,28,31,23,14,5,18,8,21,22,12,3,16,11,27,24,13,4,17,25,26,2,15/E:(2,3)(4,5)(7,8)(10,11)(28,29)/CRV:24.5/rA:31nCOCOCCCCCCNCOCOCOCCCCCCN+OO-NCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₇
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.35801
Area:	668.934
Solvation:	-11.3653
Coulombic:	-75.345

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	427.407
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.12
LogP (Chemaxon):	2.77

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