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Chemical ID: 6274577
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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