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Chemical ID: 4777575
Chemical ID:
4777575
Name [?]:
1-[2-(4-chlorophenyl)ethyl]-3-nitro-guanidine
SMILES [?]:
c1cc(ccc1CCNC(=N)N[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C9H11ClN4O2/c10-8-3-1-7(2-4-8)5-6-12-9(11)13-14(15)16/h1-4H,5-6H2,(H3,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,8,6,3,10,16,11,9,12,13,14,15/E:(1,2)(3,4)(15,16)/CRV:14.5/rA:16nCCCCCCCCNCNNN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;w10;s10;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11ClN4O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.5754 |
Area: | 439.227 |
Solvation: | -6.40528 |
Coulombic: | -42.9667 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 242.662 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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