ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5916366

CCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5916366

Name [?]:

N-[[benzyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methyl-3-nitro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N(Cc1ccccc1)Cc2ccc(s2)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C26H29N3O4S/c1-4-14-27(26(31)22-12-10-19(2)24(15-22)29(32)33)18-25(30)28(16-21-8-6-5-7-9-21)17-23-13-11-20(3)34-23/h5-13,15H,4,14,16-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,22,2,13,12,14,11,15,27,19,26,18,3,30,9,16,5,28,20,10,25,17,29,6,23,4,8,31,7,24,32,33,21/E:(6,7)(8,9)(32,33)/CRV:29.5/rA:34nCCCNCCONCCCCCCCCCCCCSCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s20;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.22302
Area:	689.91
Solvation:	-9.02474
Coulombic:	-47.4815

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	479.592
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.99
LogP (Chemaxon):	4.56

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