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Chemical ID: 5984058

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

5984058

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19N5O5S/c1-31-16-8-3-5-13(12-16)19-23-24-21(32-19)22-18(27)17-9-4-10-25(17)20(28)14-6-2-7-15(11-14)26(29)30/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,22,24,27)

InChi Info:

AuxInfo=1/1/N:1,26,5,19,6,25,27,4,18,20,29,8,7,24,28,3,17,15,9,22,12,14,10,11,21,30,16,23,31,32,2,13/E:(29,30)/CRV:26.5/rA:32cCOCCCCCCCNNCSNCOCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s18;s19;s17s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₅O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	5.23603
Area:	679.69
Solvation:	-11.7562
Coulombic:	-59.7041

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.472
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.79
LogP (Chemaxon):	2.71

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