Chemical ID: 6321974

CC(=NNC(=O)c1ccccc1)Cn2cnc(n2)[N+](=O)[O-]
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

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Descriptor Annotations

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