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Chemical ID: 4537538
Chemical ID:
4537538
Name [?]:
[2-methoxy-4-(ureidoiminomethyl)phenyl] 4-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)N
InChi [?]:
InChI=1/C16H14ClN3O4/c1-23-14-8-10(9-19-20-16(18)22)2-7-13(14)24-15(21)11-3-5-12(17)6-4-11/h2-9H,1H3,(H3,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,6,13,17,14,16,7,4,19,5,12,15,8,3,10,22,18,24,20,21,11,23,2,9/E:(3,4)(5,6)/rA:24nCOCCCCCCOCOCCCCCCClCNNCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14ClN3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75852 |
Area: | 557.111 |
Solvation: | -4.16926 |
Coulombic: | -65.757 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.753 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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