ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5908599

CC(C)(C)N(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

5908599

Name [?]:

4-chloro-N-[(2-furylmethyl-phenethyl-carbamoyl)methyl]-3-nitro-N-tert-butyl-benzamide

SMILES [?]:

CC(C)(C)N(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C26H28ClN3O5/c1-26(2,3)29(25(32)20-11-12-22(27)23(16-20)30(33)34)18-24(31)28(17-21-10-7-15-35-21)14-13-19-8-5-4-6-9-19/h4-12,15-16H,13-14,17-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,15,14,16,21,13,17,20,27,28,11,10,22,31,18,6,12,26,19,29,30,7,24,2,35,9,5,32,8,25,33,34,23/E:(1,2,3)(5,6)(8,9)(33,34)/CRV:30.5/rA:35nCCCCNCCONCCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s2;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈ClN₃O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.59695
Area:	709.024
Solvation:	-10.1287
Coulombic:	-51.7282

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.97
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.85
LogP (Chemaxon):	4.42

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