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Chemical ID: 5983770

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)[N+](=O)[O-])Br

Chemical ID:

5983770

Name [?]:

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrobenzoyl)-pyrrolidine-2-carboxamide

SMILES [?]:

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(cc4)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C20H16BrN5O4S/c21-14-7-3-12(4-8-14)18-23-24-20(31-18)22-17(27)16-2-1-11-25(16)19(28)13-5-9-15(10-6-13)26(29)30/h3-10,16H,1-2,11H2,(H,22,24,27)

InChi Info:

AuxInfo=1/1/N:17,16,1,5,23,27,2,4,24,26,18,6,22,3,25,15,13,7,20,10,31,12,8,9,19,28,14,21,29,30,11/E:(3,4)(5,6)(7,8)(9,10)(29,30)/CRV:26.5/rA:31cCCCCCCCNNCSNCOCCCCNCOCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆BrN₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.82783
Area:	673.613
Solvation:	-10.0125
Coulombic:	-54.022

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	502.342
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.67
LogP (Chemaxon):	3.75

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value