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Chemical ID: 5984251

c1cc(cc(c1)Br)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

5984251

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)Br)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H16BrN5O4S/c21-14-6-1-4-12(10-14)18-23-24-20(31-18)22-17(27)16-8-3-9-25(16)19(28)13-5-2-7-15(11-13)26(29)30/h1-2,4-7,10-11,16H,3,8-9H2,(H,22,24,27)

InChi Info:

AuxInfo=1/1/N:1,25,18,2,24,6,26,17,19,4,28,3,23,5,27,16,14,8,21,11,7,13,9,10,20,29,15,22,30,31,12/E:(29,30)/CRV:26.5/rA:31cCCCCCCBrCNNCSNCOCCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.51055
Area:	672.092
Solvation:	-10.2917
Coulombic:	-53.4416

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