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Chemical ID: 6274651

C=CCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3[N+](=O)[O-])Cl)[N+](=O)[O-]

Chemical ID:

6274651

Name [?]:

N-(3-allyl-6-nitro-benzothiazol-2-ylidene)-5-chloro-2-nitro-benzamide

SMILES [?]:

C=CCn1c2ccc(cc2sc1=NC(=O)c3cc(ccc3[N+](=O)[O-])Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H11ClN4O5S/c1-2-7-20-14-6-4-11(21(24)25)9-15(14)28-17(20)19-16(23)12-8-10(18)3-5-13(12)22(26)27/h2-6,8-9H,1,7H2

InChi Info:

AuxInfo=1/0/N:1,2,19,7,20,6,3,17,9,18,8,16,21,5,10,14,12,25,13,4,26,22,15,27,28,23,24,11/E:(24,25)(26,27)/CRV:21.5,22.5/rA:28nCCCNCCCCCCSCNCOCCCCCCN+OO-ClN+OO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s22;s18;s8;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁ClN₄O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	0.06614
Area:	587.562
Solvation:	-14.6229
Coulombic:	-43.4869

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.812
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.62
LogP (Chemaxon):	5.79

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