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Chemical ID: 6668753
Chemical ID:
6668753
Name [?]:
(4-cyanophenyl) (2-chloro-4-nitro-phenyl)aminoformate
SMILES [?]:
c1cc(ccc1C#N)OC(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8ClN3O4/c15-12-7-10(18(20)21)3-6-13(12)17-14(19)22-11-4-1-9(8-16)2-5-11/h1-7H,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,15,2,4,14,17,7,6,16,3,18,13,10,19,8,12,20,11,21,22,9/E:(1,2)(4,5)(20,21)/CRV:18.5/rA:22nCCCCCCCNOCONCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8ClN3O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.525 |
Area: | 520.093 |
Solvation: | -7.47732 |
Coulombic: | -47.6395 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.684 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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