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Chemical ID: 5443712
Chemical ID:
5443712
Name [?]:
(2-sec-butylphenyl)carbamoylmethyl 2-chloro-4-nitro-benzoate
SMILES [?]:
CCC(C)c1ccccc1NC(=O)COC(=O)c2ccc(cc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H19ClN2O5/c1-3-12(2)14-6-4-5-7-17(14)21-18(23)11-27-19(24)15-9-8-13(22(25)26)10-16(15)20/h4-10,12H,3,11H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,4,2,7,8,6,9,20,19,22,14,3,21,5,18,23,10,12,16,24,11,25,13,17,26,27,15/E:(25,26)/CRV:22.5/rA:27cCCCCCCCCCCNCOCOCOCCCCCCClN+OO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.44956 |
Area: | 622.634 |
Solvation: | -9.11629 |
Coulombic: | -51.6534 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 390.817 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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