ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5938615

CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5938615

Name [?]:

N-[3-(2-diethylaminothiazol-4-yl)phenyl]-4-methyl-3-nitro-benzamide

SMILES [?]:

CCN(CC)c1nc(cs1)c2cccc(c2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C21H22N4O3S/c1-4-24(5-2)21-23-18(13-29-21)15-7-6-8-17(11-15)22-20(26)16-10-9-14(3)19(12-16)25(27)28/h6-13H,4-5H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,5,29,2,4,13,12,14,22,21,16,25,9,23,11,20,15,8,24,18,6,17,7,3,26,19,27,28,10/E:(1,2)(4,5)(27,28)/CRV:25.5/rA:29nCCNCCCNCCSCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s3;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.34634
Area:	647.133
Solvation:	-7.83198
Coulombic:	-46.7111

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.491
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.88
LogP (Chemaxon):	5.82

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