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Chemical ID: 6009349
Chemical ID:
6009349
Name [?]:
N-(3-ethoxypropyl)-3-nitro-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCOCCCN(CC(=O)Nc1nccs1)C(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H20N4O5S/c1-2-26-9-4-8-20(12-15(22)19-17-18-7-10-27-17)16(23)13-5-3-6-14(11-13)21(24)25/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,21,5,20,22,14,6,4,15,24,8,19,23,9,17,12,13,11,7,25,10,18,26,27,3,16/E:(24,25)/CRV:21.5/rA:27nCCOCCCNCCONCNCCSCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s7;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.13695 |
Area: | 626.206 |
Solvation: | -11.5182 |
Coulombic: | -59.6673 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 392.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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