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Chemical ID: 6118607
Chemical ID:
6118607
Name [?]:
N-(3,5-diimino-1-methylsulfonyl-pyrazolidin-4-ylidene)amino-3-methoxy-aniline
SMILES [?]:
COc1cccc(c1)NN=C2C(=N)NN(C2=N)S(=O)(=O)C
InChi [?]:
InChI=1/C11H14N6O3S/c1-20-8-5-3-4-7(6-8)14-15-9-10(12)16-17(11(9)13)21(2,18)19/h3-6,13-14H,1-2H3,(H2,12,16)
InChi Info:
AuxInfo=1/1/N:1,21,5,6,4,8,7,3,11,12,16,13,17,9,10,14,15,19,20,2,18/E:(18,19)/CRV:21.6/rA:21nCOCCCCCCNNCCNNNCNSOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;w12;s12;s14;s11s15;w16;s15;d18;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14N6O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.1454 |
Area: | 495.605 |
Solvation: | -5.24472 |
Coulombic: | -52.4347 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 3 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.333 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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