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Chemical ID: 6321974
Chemical ID:
6321974
Name [?]:
N-[1-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-ethylidene]aminobenzamide
SMILES [?]:
CC(=NNC(=O)c1ccccc1)Cn2cnc(n2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N6O3/c1-9(7-17-8-13-12(16-17)18(20)21)14-15-11(19)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,13,15,2,7,5,17,16,3,4,18,14,19,6,20,21/E:(3,4)(5,6)(20,21)/CRV:18.5/rA:21nCCNNCOCCCCCCCNCNCNN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s2;s13;s14;d15;s16;s14d17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N6O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.81631 |
Area: | 503.433 |
Solvation: | -8.76951 |
Coulombic: | -49.9808 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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