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Chemical ID: 5503620

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

Chemical ID:

5503620

Name [?]:

(2-cyanoethyl-phenyl-carbamoyl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate

SMILES [?]:

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

InChi [?]:

InChI=1/C22H22N4O5/c23-11-6-14-25(18-7-2-1-3-8-18)21(27)16-31-22(28)17-9-10-19(20(15-17)26(29)30)24-12-4-5-13-24/h1-3,7-10,15H,4-6,12-14,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,29,30,9,3,5,19,20,10,28,31,8,23,14,18,4,21,22,12,16,11,27,7,24,13,17,25,26,15/E:(2,3)(4,5)(7,8)(12,13)(29,30)/CRV:26.5/rA:31nCCCCCCNCCCNCOCOCOCCCCCCN+OO-NCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;t10;s7;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:	C₂₂H₂₂N₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.42863
Area:	678.83
Solvation:	-11.5421
Coulombic:	-53.5035

Bond Count [?]

All:	33
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.434
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	2.97
LogP (Chemaxon):	3.05

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

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Chemical Mix	Source	External ID	Descriptor	Value