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Chemical ID: 6401664

c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(cc2)Sc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6401664

Name [?]:

3-nitro-N-[4-(4-nitrophenyl)sulfanylphenyl]-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(cc2)Sc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H13N3O5S/c23-19(13-2-1-3-16(12-13)22(26)27)20-14-4-8-17(9-5-14)28-18-10-6-15(7-11-18)21(24)25/h1-12H,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,18,22,24,15,17,21,25,4,3,13,23,5,16,20,10,12,26,7,11,27,28,8,9,19/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:21.5,22.5/rA:28nCCCCCCN+OO-CONCCCCCCSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₃N₃O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	2.10102
Area:	614.707
Solvation:	-13.2667
Coulombic:	-45.9625

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.39
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.73
LogP (Chemaxon):	5.52

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

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

Chemical Mix	Source	External ID	Descriptor	Value