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Chemical ID: 6123741

c1ccc(cc1)C(=O)Nc2nnc(s2)C(=Cc3cc(ccc3O)[N+](=O)[O-])C#N

Chemical ID:

6123741

Name [?]:

N-[5-[1-cyano-2-(2-hydroxy-5-nitro-phenyl)-vinyl]-1,3,4-thiadiazol-2-yl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)Nc2nnc(s2)C(=Cc3cc(ccc3O)[N+](=O)[O-])C#N

InChi [?]:

InChI=1/C18H11N5O4S/c19-10-13(8-12-9-14(23(26)27)6-7-15(12)24)17-21-22-18(28-17)20-16(25)11-4-2-1-3-5-11/h1-9,24H,(H,20,22,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,20,21,16,18,27,4,17,15,19,22,7,13,10,28,9,12,11,24,23,8,25,26,14/E:(2,3)(4,5)(26,27)/CRV:23.5/rA:28nCCCCCCCONCNNCSCCCCCCCCON+OO-CN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;s10s13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s19;d24;s24;s15;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₁N₅O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.83693
Area:	594.601
Solvation:	-10.0281
Coulombic:	-55.3369

Bond Count [?]

All:	30
Single:	18
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	393.377
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.46
LogP (Chemaxon):	3.14

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