ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5774248

c1ccnc(c1)c2c3c([nH]n2)OC(=C(C3c4ccc(s4)[N+](=O)[O-])C#N)N

Chemical ID:

5774248

Name [?]:

4-amino-2-(5-nitro-2-thienyl)-9-(2-pyridyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

c1ccnc(c1)c2c3c([nH]n2)OC(=C(C3c4ccc(s4)[N+](=O)[O-])C#N)N

InChi [?]:

InChI=1/C16H10N6O3S/c17-7-8-12(10-4-5-11(26-10)22(23)24)13-14(9-3-1-2-6-19-9)20-21-16(13)25-15(8)18/h1-6,12H,18H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,17,18,3,24,14,5,16,19,15,8,7,13,9,25,26,4,11,10,21,22,23,12,20/E:(23,24)/CRV:22.5/rA:26cCCCNCCCCCNNOCCCCCCCSN+OO-CNN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;s12;d13;s8s14;s15;d16;s17;d18;s16s19;s19;d21;s21;s14;t24;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₀N₆O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	3.75717
Area:	512.976
Solvation:	-9.06722
Coulombic:	-54.0895

Bond Count [?]

All:	29
Single:	19
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	366.355
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.99
LogP (Chemaxon):	1.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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