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Chemical ID: 5428389

c1cc(c(cc1C(=O)OCC(=O)NC2CCCCCC2)[N+](=O)[O-])N3CCCCC3

Chemical ID:

5428389

Name [?]:

cycloheptylcarbamoylmethyl 3-nitro-4-(1-piperidyl)benzoate

SMILES [?]:

c1cc(c(cc1C(=O)OCC(=O)NC2CCCCCC2)[N+](=O)[O-])N3CCCCC3

InChi [?]:

InChI=1/C21H29N3O5/c25-20(22-17-8-4-1-2-5-9-17)15-29-21(26)16-10-11-18(19(14-16)24(27)28)23-12-6-3-7-13-23/h10-11,14,17H,1-9,12-13,15H2,(H,22,25)

InChi Info:

AuxInfo=1/1/N:17,18,27,16,19,26,28,15,20,1,2,25,29,5,10,6,14,3,4,11,7,13,24,21,12,8,22,23,9/E:(1,2)(4,5)(6,7)(8,9)(12,13)(27,28)/CRV:24.5/rA:29nCCCCCCCOOCCONCCCCCCCN+OO-NCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;s14s19;s4;d21;s21;s3;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₉N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.84898
Area:	635.429
Solvation:	-10.0368
Coulombic:	-57.3577

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	403.472
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.37
LogP (Chemaxon):	3.44

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