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Chemical ID: 6407325
Chemical ID:
6407325
Name [?]:
3-(1H-indol-3-yl)-N-[(5-nitro-2-thienyl)methyleneamino]propanamide
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CCC(=O)NN=Cc3ccc(s3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N4O3S/c21-15(19-18-10-12-6-8-16(24-12)20(22)23)7-5-11-9-17-14-4-2-1-3-13(11)14/h1-4,6,8-10,17H,5,7H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,18,11,19,8,16,7,17,5,4,12,20,9,15,14,22,13,23,24,21/E:(22,23)/CRV:20.5/rA:24nCCCCCCCCNCCCONNCCCCCSN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;d12;s12;s14;w15;s16;d17;s18;d19;s17s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.7443 |
Area: | 560.017 |
Solvation: | -10.2561 |
Coulombic: | -39.0902 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 342.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.84 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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