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Chemical ID: 5992351

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

Chemical ID:

5992351

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc(cc4)F

InChi [?]:

InChI=1/C20H16FN5O4S/c21-14-8-6-12(7-9-14)18-23-24-20(31-18)22-17(27)16-5-2-10-25(16)19(28)13-3-1-4-15(11-13)26(29)30/h1,3-4,6-9,11,16H,2,5,10H2,(H,22,24,27)

InChi Info:

AuxInfo=1/1/N:1,14,2,6,15,26,30,27,29,13,4,25,3,28,5,16,17,23,10,20,31,19,22,21,12,7,18,11,8,9,24/E:(6,7)(8,9)(29,30)/CRV:26.5/rA:31cCCCCCCN+OO-CONCCCCCONCNNCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆FN₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	5.33296
Area:	646.442
Solvation:	-10.8281
Coulombic:	-56.8947

Bond Count [?]

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

Chemical Properties

Molecular Weight:	441.437
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.03
LogP (Chemaxon):	3.1

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

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Chemical Mix	Source	External ID	Descriptor	Value