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Chemical ID: 5983793

Cc1ccc(cc1[N+](=O)[O-])C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)Br

Chemical ID:

5983793

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C21H18BrN5O4S/c1-12-4-5-14(11-17(12)27(30)31)20(29)26-10-2-3-16(26)18(28)23-21-25-24-19(32-21)13-6-8-15(22)9-7-13/h4-9,11,16H,2-3,10H2,1H3,(H,23,25,28)

InChi Info:

AuxInfo=1/1/N:1,15,16,3,4,27,31,28,30,14,6,2,26,5,29,17,7,18,24,11,21,32,20,23,22,13,8,19,12,9,10,25/E:(6,7)(8,9)(30,31)/CRV:27.5/rA:32cCCCCCCCN+OO-CONCCCCCONCNNCSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈BrN₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.02049
Area:	685.849
Solvation:	-10.1257
Coulombic:	-53.7952

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	516.369
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.9
LogP (Chemaxon):	4.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value