Chemical ID: 6274577

C=CCn1c2ccc(cc2sc1=NC(=O)c3ccccc3Cl)[N+](=O)[O-]
Chemical ID:
6274577
Name [?]:
N-(3-allyl-6-nitro-benzothiazol-2-ylidene)-2-chloro-benzamide
SMILES [?]:
C=CCn1c2ccc(cc2sc1=NC(=O)c3ccccc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12ClN3O3S/c1-2-9-20-14-8-7-11(21(23)24)10-15(14)25-17(20)19-16(22)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2
InChi Info:
AuxInfo=1/0/N:1,2,18,19,17,20,7,6,3,9,8,16,21,5,10,14,12,22,13,4,23,15,24,25,11/E:(23,24)/CRV:21.5/rA:25nCCCNCCCCCCSCNCOCCCCCCClN+OO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s8;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12ClN3O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.84951
Area:533.357
Solvation:-7.4844
Coulombic:-37.2879
Bond Count [?]
All:27
Single:17
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:373.814
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.85
LogP (Chemaxon):5.83

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Descriptor Annotations

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