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Chemical ID: 4536361
Chemical ID:
4536361
Name [?]:
2-nitro-1-[[5-(4-tetrazol-1-ylphenyl)-2-furyl]methyleneamino]guanidine
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=NNC(=N[N+](=O)[O-])N)n3cnnn3
InChi [?]:
InChI=1/C13H11N9O3/c14-13(18-22(23)24)17-15-7-11-5-6-12(25-11)9-1-3-10(4-2-9)21-8-16-19-20-21/h1-8H,(H3,14,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,8,12,22,6,3,10,7,15,20,13,23,14,16,24,25,21,17,18,19,11/E:(1,2)(3,4)(23,24)/CRV:22.5/rA:25nCCCCCCCCCCOCNNCNN+OO-NNCNNN/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;s14;w15;s16;d17;s17;s15;s3;s21;d22;s23;s21d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N9O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.29669 |
Area: | 510.39 |
Solvation: | -6.46306 |
Coulombic: | -54.6571 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.285 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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