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Chemical ID: 6560816
Chemical ID:
6560816
Name [?]:
(2-chlorophenyl)carbamoylmethyl 4-amino-3-nitro-benzoate
SMILES [?]:
c1ccc(c(c1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N)Cl
InChi [?]:
InChI=1/C15H12ClN3O5/c16-10-3-1-2-4-12(10)18-14(20)8-24-15(21)9-5-6-11(17)13(7-9)19(22)23/h1-7H,8,17H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,15,16,19,10,14,4,17,5,18,8,12,24,23,7,20,9,13,21,22,11/E:(22,23)/CRV:19.5/rA:24nCCCCCCNCOCOCOCCCCCCN+OO-NCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN3O5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.34243 |
Area: | 554.11 |
Solvation: | -8.51032 |
Coulombic: | -69.4013 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.726 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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